4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid

C25H16N2O6 — CID 3127143

IUPAC4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C25H16N2O6/c28-22-20-19-15-5-1-3-7-17(15)25(27(32)33,18-8-4-2-6-16(18)19)21(20)23(29)26(22)14-11-9-13(10-12-14)24(30)31/h1-12,19-21H,(H,30,31)
InChIKeyCLKZAOJOJYRCTB-UHFFFAOYSA-N
MW440.41 g/mol
LogP3.17
Rot. Bonds3

About 4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid

4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid (PubChem CID 3127143) has the molecular formula C25H16N2O6 and a molecular weight of 440.41 g/mol. Its IUPAC name is 4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
PubChem CID3127143
Molecular FormulaC25H16N2O6
Molecular Weight440.41 g/mol
Exact Mass440.10
IUPAC Name4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)C3C2=O)cc1
InChIInChI=1S/C25H16N2O6/c28-22-20-19-15-5-1-3-7-17(15)25(27(32)33,18-8-4-2-6-16(18)19)21(20)23(29)26(22)14-11-9-13(10-12-14)24(30)31/h1-12,19-21H,(H,30,31)
InChIKeyCLKZAOJOJYRCTB-UHFFFAOYSA-N
XLogP3.17
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 746816
2-(16,18-Dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
CID 601365
3-(1-Nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
CID 2936550
4-[[4-[4-[(4-Nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid
CID 129275748
CID 2940203
CID 2940203
4-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 3090009
3-(15-Methyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid (non-preferred name)
CID 2852007
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-nitrobenzoic acid
CID 305417
4-[5-(3-nitrobenzoyl)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]benzoic acid
CID 1381922
4-(1-Bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
CID 3119418
4-(1-Methyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-YL)benzoic acid
CID 3127140
4-(1,8-Dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
CID 2861547

Frequently Asked Questions

What is the IUPAC name of 4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid?
The IUPAC name of 4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid (CID 3127143) is 4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid.
What is the SMILES notation for 4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid?
The canonical SMILES for 4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)C3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)C3C2=O)cc1.
What is the InChIKey of 4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid?
The InChIKey is CLKZAOJOJYRCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O6/c28-22-20-19-15-5-1-3-7-17(15)25(27(32)33,18-8-4-2-6-16(18)19)21(20)23(29)26(22)14-11-9-13(10-12-14)24(30)31/h1-12,19-21H,(H,30,31).
What are the key properties of 4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid?
4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid has a molecular weight of 440.41 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-nitro-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid is sourced from PubChem (CID 3127143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).