3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid

C16H12N2O4 — CID 53345501

IUPAC3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Cc2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C16H12N2O4/c19-16(20)12-3-4-15(18(21)22)13(9-12)7-10-1-2-11-5-6-17-14(11)8-10/h1-6,8-9,17H,7H2,(H,19,20)
InChIKeySQBGUBTYFZXGQR-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.37
Rot. Bonds4

About 3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid

3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid (PubChem CID 53345501) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid
PubChem CID53345501
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Cc2ccc3cc[nH]c3c2)c1
InChIInChI=1S/C16H12N2O4/c19-16(20)12-3-4-15(18(21)22)13(9-12)7-10-1-2-11-5-6-17-14(11)8-10/h1-6,8-9,17H,7H2,(H,19,20)
InChIKeySQBGUBTYFZXGQR-UHFFFAOYSA-N
XLogP3.37
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid?
The IUPAC name of 3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid (CID 53345501) is 3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid?
The canonical SMILES for 3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(Cc2ccc3cc[nH]c3c2)c1.
What is the InChIKey of 3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid?
The InChIKey is SQBGUBTYFZXGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-16(20)12-3-4-15(18(21)22)13(9-12)7-10-1-2-11-5-6-17-14(11)8-10/h1-6,8-9,17H,7H2,(H,19,20).
What are the key properties of 3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid?
3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid has a molecular weight of 296.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-6-ylmethyl)-4-nitrobenzoic acid is sourced from PubChem (CID 53345501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).