2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid

C16H10N2O5 — CID 154150793

IUPAC2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid
SMILESO=C(O)c1c(C(=O)c2c[nH]c3ccccc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H10N2O5/c19-15(11-8-17-12-6-2-1-4-9(11)12)10-5-3-7-13(18(22)23)14(10)16(20)21/h1-8,17H,(H,20,21)
InChIKeyXOQMPJVRWWNSPL-UHFFFAOYSA-N
MW310.27 g/mol
LogP3.01
Rot. Bonds4

About 2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid

2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid (PubChem CID 154150793) has the molecular formula C16H10N2O5 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid
PubChem CID154150793
Molecular FormulaC16H10N2O5
Molecular Weight310.27 g/mol
Exact Mass310.06
IUPAC Name2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid
SMILESO=C(O)c1c(C(=O)c2c[nH]c3ccccc23)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H10N2O5/c19-15(11-8-17-12-6-2-1-4-9(11)12)10-5-3-7-13(18(22)23)14(10)16(20)21/h1-8,17H,(H,20,21)
InChIKeyXOQMPJVRWWNSPL-UHFFFAOYSA-N
XLogP3.01
TPSA113.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(2-aminobenzoyl)-6-nitrobenzoic acid
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CID 70569621
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(2,3-difluorophenyl)-(1H-indol-3-yl)methanone
CID 62648503
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 42984050
(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
CID 7819094
(2,6-dichlorophenyl)-(1H-indol-3-yl)methanone
CID 43339266
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid
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2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid
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CID 22366378

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid?
The IUPAC name of 2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid (CID 154150793) is 2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid.
What is the SMILES notation for 2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid?
The canonical SMILES for 2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid is O=C(O)c1c(C(=O)c2c[nH]c3ccccc23)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid?
The InChIKey is XOQMPJVRWWNSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5/c19-15(11-8-17-12-6-2-1-4-9(11)12)10-5-3-7-13(18(22)23)14(10)16(20)21/h1-8,17H,(H,20,21).
What are the key properties of 2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid?
2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid has a molecular weight of 310.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid is sourced from PubChem (CID 154150793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).