(4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate

C14H5N3O10 — CID 88625118

IUPAC(4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O
InChIInChI=1S/C14H5N3O10/c18-13-7-1-5(15(21)22)2-9(16(23)24)11(7)12-8(13)3-6(27-14(19)20)4-10(12)17(25)26/h1-4H,(H,19,20)
InChIKeyIYCNOIJGHIMDRE-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.68
Rot. Bonds4

About (4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate

(4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate (PubChem CID 88625118) has the molecular formula C14H5N3O10 and a molecular weight of 375.21 g/mol. Its IUPAC name is (4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate
PubChem CID88625118
Molecular FormulaC14H5N3O10
Molecular Weight375.21 g/mol
Exact Mass375.00
IUPAC Name(4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate
SMILESO=C(O)Oc1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O
InChIInChI=1S/C14H5N3O10/c18-13-7-1-5(15(21)22)2-9(16(23)24)11(7)12-8(13)3-6(27-14(19)20)4-10(12)17(25)26/h1-4H,(H,19,20)
InChIKeyIYCNOIJGHIMDRE-UHFFFAOYSA-N
XLogP2.68
TPSA193.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3-carboxyoxy-5-nitrophenyl) hydrogen carbonate
CID 54441745
2,4,5,7-tetranitrofluoren-9-one;2-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 158805147
(4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate
CID 101368303
1-chloro-4,5,7-trinitro-9-oxofluorene-2-carboxylic acid
CID 57209242
2,5,7-trinitro-9-oxo-N-phenylfluorene-4-carboxamide
CID 2775590
N,N-diethyl-2,5,7-trinitro-9-oxofluorene-4-carboxamide
CID 2775574
4-(morpholine-4-carbonyl)-2,5,7-trinitrofluoren-9-one
CID 2775587
1,3,7-trinitrofluoren-9-one
CID 3117442
2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
CID 2775513
3-(hydroperoxyamino)-1,6,8-trinitrofluoren-9-one
CID 20734342
5,7-dinitro-9-oxofluorene-2-carbonitrile
CID 71329076
2,4,6-trinitrobenzoic acid
CID 8518

Frequently Asked Questions

What is the IUPAC name of (4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate?
The IUPAC name of (4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate (CID 88625118) is (4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate.
What is the SMILES notation for (4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate?
The canonical SMILES for (4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate is O=C(O)Oc1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=O.
What is the InChIKey of (4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate?
The InChIKey is IYCNOIJGHIMDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5N3O10/c18-13-7-1-5(15(21)22)2-9(16(23)24)11(7)12-8(13)3-6(27-14(19)20)4-10(12)17(25)26/h1-4H,(H,19,20).
What are the key properties of (4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate?
(4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate has a molecular weight of 375.21 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,7-trinitro-9-oxofluoren-2-yl) hydrogen carbonate is sourced from PubChem (CID 88625118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).