1-benzyl-5-nitroindole-2-carboxylic acid

C16H12N2O4 — CID 90153070

IUPAC1-benzyl-5-nitroindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1ccccc1
InChIInChI=1S/C16H12N2O4/c19-16(20)15-9-12-8-13(18(21)22)6-7-14(12)17(15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKeyDZBAFQJIZCIMPI-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.30
Rot. Bonds4

About 1-benzyl-5-nitroindole-2-carboxylic acid

1-benzyl-5-nitroindole-2-carboxylic acid (PubChem CID 90153070) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-benzyl-5-nitroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-nitroindole-2-carboxylic acid
PubChem CID90153070
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name1-benzyl-5-nitroindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1ccccc1
InChIInChI=1S/C16H12N2O4/c19-16(20)15-9-12-8-13(18(21)22)6-7-14(12)17(15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKeyDZBAFQJIZCIMPI-UHFFFAOYSA-N
XLogP3.30
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-nitroindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-nitroindole-2-carboxylic acid (CID 90153070) is 1-benzyl-5-nitroindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-nitroindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-nitroindole-2-carboxylic acid is O=C(O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-nitroindole-2-carboxylic acid?
The InChIKey is DZBAFQJIZCIMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-16(20)15-9-12-8-13(18(21)22)6-7-14(12)17(15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20).
What are the key properties of 1-benzyl-5-nitroindole-2-carboxylic acid?
1-benzyl-5-nitroindole-2-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-nitroindole-2-carboxylic acid is sourced from PubChem (CID 90153070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).