2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid

C16H12N2O5 — CID 4313762

IUPAC2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid
SMILESO=C(O)c1c(C(=O)N2CCc3ccccc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O5/c19-15(17-9-8-10-4-1-2-6-12(10)17)11-5-3-7-13(18(22)23)14(11)16(20)21/h1-7H,8-9H2,(H,20,21)
InChIKeyHENQTGFJMJKQLK-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.50
Rot. Bonds3

About 2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid

2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid (PubChem CID 4313762) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid
PubChem CID4313762
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid
SMILESO=C(O)c1c(C(=O)N2CCc3ccccc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12N2O5/c19-15(17-9-8-10-4-1-2-6-12(10)17)11-5-3-7-13(18(22)23)14(11)16(20)21/h1-7H,8-9H2,(H,20,21)
InChIKeyHENQTGFJMJKQLK-UHFFFAOYSA-N
XLogP2.50
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

2,3-dihydroindol-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 47845275
(2-methylphenyl)-(7-nitro-2,3-dihydroindol-1-yl)methanone
CID 112537041
CID 70569621
CID 70569621
2,3-dihydroindol-1-yl-[2-(methylideneamino)phenyl]methanone
CID 122502753
2,3-dihydroindol-1-yl-(2-pyrrolidin-1-ylphenyl)methanone
CID 168513032
2,3-dihydroindol-1-yl-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 4876796
2,3-dihydroindol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 786941
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
(2-amino-3-fluorophenyl)-(2,3-dihydroindol-1-yl)methanone
CID 55099809
2-(5-nitro-2,3-dihydroindole-1-carbonyl)benzoate
CID 7155300
3-(2,3-dihydroindole-1-carbonyl)benzoic acid
CID 43452867
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 27206617

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid?
The IUPAC name of 2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid (CID 4313762) is 2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid.
What is the SMILES notation for 2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid?
The canonical SMILES for 2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid is O=C(O)c1c(C(=O)N2CCc3ccccc32)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid?
The InChIKey is HENQTGFJMJKQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c19-15(17-9-8-10-4-1-2-6-12(10)17)11-5-3-7-13(18(22)23)14(11)16(20)21/h1-7H,8-9H2,(H,20,21).
What are the key properties of 2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid?
2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid has a molecular weight of 312.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid is sourced from PubChem (CID 4313762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).