3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid

C18H16N4O7 — CID 92698851

IUPAC3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O7/c23-16-3-1-2-13-12-4-10(8-20(13)16)7-19(9-12)17-14(21(26)27)5-11(18(24)25)6-15(17)22(28)29/h1-3,5-6,10,12H,4,7-9H2,(H,24,25)/t10-,12+/m1/s1
InChIKeyQQCADPSZEPGUMB-PWSUYJOCSA-N
MW400.35 g/mol
LogP1.99
Rot. Bonds4

About 3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid

3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid (PubChem CID 92698851) has the molecular formula C18H16N4O7 and a molecular weight of 400.35 g/mol. Its IUPAC name is 3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid.

Molecular Properties

Compound Name3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid
PubChem CID92698851
Molecular FormulaC18H16N4O7
Molecular Weight400.35 g/mol
Exact Mass400.10
IUPAC Name3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O7/c23-16-3-1-2-13-12-4-10(8-20(13)16)7-19(9-12)17-14(21(26)27)5-11(18(24)25)6-15(17)22(28)29/h1-3,5-6,10,12H,4,7-9H2,(H,24,25)/t10-,12+/m1/s1
InChIKeyQQCADPSZEPGUMB-PWSUYJOCSA-N
XLogP1.99
TPSA148.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde
CID 4836044
3-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 92694977
N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
CID 15993053
2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70767572
2,5-bis[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexa-2,5-diene-1,4-dione
CID 15485556
11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 126479372
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile
CID 163134000
ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate
CID 92695042
4-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]benzoic acid
CID 23798659
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
11-[2-(4-nitroindol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 118985799

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid?
The IUPAC name of 3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid (CID 92698851) is 3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid.
What is the SMILES notation for 3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid?
The canonical SMILES for 3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid is O=C(O)c1cc([N+](=O)[O-])c(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid?
The InChIKey is QQCADPSZEPGUMB-PWSUYJOCSA-N. The full InChI is InChI=1S/C18H16N4O7/c23-16-3-1-2-13-12-4-10(8-20(13)16)7-19(9-12)17-14(21(26)27)5-11(18(24)25)6-15(17)22(28)29/h1-3,5-6,10,12H,4,7-9H2,(H,24,25)/t10-,12+/m1/s1.
What are the key properties of 3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid?
3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid has a molecular weight of 400.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid is sourced from PubChem (CID 92698851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).