6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid

C70H38N4O19 — CID 160919327

IUPAC6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid
SMILESO=C(O)c1cccc2c1-c1c(cccc1[N+](=O)[O-])C2=O.O=C(O)c1cccc2c1-c1c(cccc1[N+](=O)[O-])C2=O.O=C(O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O.O=C(O)c1cccc2c1-c1ccccc1C2=O.O=c1[nH]c2cccc3c2c2c(cccc12)C3
InChIInChI=1S/3C14H7NO5.C14H9NO.C14H8O3/c2*16-13-7-3-1-5-9(14(17)18)11(7)12-8(13)4-2-6-10(12)15(19)20;16-13-9-2-1-3-10(14(17)18)12(9)8-5-4-7(15(19)20)6-11(8)13;16-14-10-5-1-3-8-7-9-4-2-6-11(15-14)13(9)12(8)10;15-13-9-5-2-1-4-8(9)12-10(13)6-3-7-11(12)14(16)17/h3*1-6H,(H,17,18);1-6H,7H2,(H,15,16);1-7H,(H,16,17)
InChIKeySRVAIIMECZCWMK-UHFFFAOYSA-N
MW1239.08 g/mol
LogP12.69
Rot. Bonds7

About 6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid

6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid (PubChem CID 160919327) has the molecular formula C70H38N4O19 and a molecular weight of 1239.08 g/mol. Its IUPAC name is 6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid.

Molecular Properties

Compound Name6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid
PubChem CID160919327
Molecular FormulaC70H38N4O19
Molecular Weight1239.08 g/mol
Exact Mass1238.21
IUPAC Name6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid
SMILESO=C(O)c1cccc2c1-c1c(cccc1[N+](=O)[O-])C2=O.O=C(O)c1cccc2c1-c1c(cccc1[N+](=O)[O-])C2=O.O=C(O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O.O=C(O)c1cccc2c1-c1ccccc1C2=O.O=c1[nH]c2cccc3c2c2c(cccc12)C3
InChIInChI=1S/3C14H7NO5.C14H9NO.C14H8O3/c2*16-13-7-3-1-5-9(14(17)18)11(7)12-8(13)4-2-6-10(12)15(19)20;16-13-9-2-1-3-10(14(17)18)12(9)8-5-4-7(15(19)20)6-11(8)13;16-14-10-5-1-3-8-7-9-4-2-6-11(15-14)13(9)12(8)10;15-13-9-5-2-1-4-8(9)12-10(13)6-3-7-11(12)14(16)17/h3*1-6H,(H,17,18);1-6H,7H2,(H,15,16);1-7H,(H,16,17)
InChIKeySRVAIIMECZCWMK-UHFFFAOYSA-N
XLogP12.69
TPSA379.76 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.08
LogP ≤ 512.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid with MolForge

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Related Compounds

(2S)-2-chloropropanoic acid;7-nitro-9-oxofluorene-4-carboxylic acid
CID 157056550
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CID 12627733
5-hydroxy-2-nitrofluoren-9-one
CID 5324263
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236
7-bromo-9-oxofluorene-4-carboxylic acid
CID 68686419
7-nitro-9-oxo-10H-acridine-4-carboxylic acid
CID 542089
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid
CID 39219096
6-nitrophenanthrene-1,10-dicarboxylic acid
CID 23364012
benzene;2-nitrobenzoic acid
CID 19891435
2-(6-nitro-1H-benzimidazol-2-yl)benzoic acid
CID 767026
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436

Frequently Asked Questions

What is the IUPAC name of 6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid?
The IUPAC name of 6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid (CID 160919327) is 6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid.
What is the SMILES notation for 6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid?
The canonical SMILES for 6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid is O=C(O)c1cccc2c1-c1c(cccc1[N+](=O)[O-])C2=O.O=C(O)c1cccc2c1-c1c(cccc1[N+](=O)[O-])C2=O.O=C(O)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O.O=C(O)c1cccc2c1-c1ccccc1C2=O.O=c1[nH]c2cccc3c2c2c(cccc12)C3.
What is the InChIKey of 6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid?
The InChIKey is SRVAIIMECZCWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H7NO5.C14H9NO.C14H8O3/c2*16-13-7-3-1-5-9(14(17)18)11(7)12-8(13)4-2-6-10(12)15(19)20;16-13-9-2-1-3-10(14(17)18)12(9)8-5-4-7(15(19)20)6-11(8)13;16-14-10-5-1-3-8-7-9-4-2-6-11(15-14)13(9)12(8)10;15-13-9-5-2-1-4-8(9)12-10(13)6-3-7-11(12)14(16)17/h3*1-6H,(H,17,18);1-6H,7H2,(H,15,16);1-7H,(H,16,17).
What are the key properties of 6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid?
6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid has a molecular weight of 1239.08 g/mol, XLogP of 12.69, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,8,10,12-hexaen-7-one;bis(5-nitro-9-oxofluorene-4-carboxylic acid);7-nitro-9-oxofluorene-4-carboxylic acid;9-oxofluorene-4-carboxylic acid is sourced from PubChem (CID 160919327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).