benzyl 7-nitroindole-1-carboxylate

C16H12N2O4 — CID 135396809

IUPACbenzyl 7-nitroindole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C16H12N2O4/c19-16(22-11-12-5-2-1-3-6-12)17-10-9-13-7-4-8-14(15(13)17)18(20)21/h1-10H,11H2
InChIKeyQOHVRTGNJUZZAW-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.73
Rot. Bonds3

About benzyl 7-nitroindole-1-carboxylate

benzyl 7-nitroindole-1-carboxylate (PubChem CID 135396809) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is benzyl 7-nitroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 7-nitroindole-1-carboxylate
PubChem CID135396809
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Namebenzyl 7-nitroindole-1-carboxylate
SMILESO=C(OCc1ccccc1)n1ccc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C16H12N2O4/c19-16(22-11-12-5-2-1-3-6-12)17-10-9-13-7-4-8-14(15(13)17)18(20)21/h1-10H,11H2
InChIKeyQOHVRTGNJUZZAW-UHFFFAOYSA-N
XLogP3.73
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.73
H-Bond Donors ≤ 50
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'}

Analyze benzyl 7-nitroindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-2-phenylmethoxybenzamide
CID 18551383
benzyl 2-fluoro-3-nitrobenzoate
CID 169449001
benzyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
CID 71061742
benzyl 2-(bromomethyl)pyrrole-1-carboxylate
CID 19421238
ethyl 3-(7-nitroindol-1-yl)propanoate
CID 114935544
(Z)-2-methyl-4-(7-nitroindol-1-yl)but-2-enoic acid
CID 114935542
benzyl 3-nitropyridine-2-carboxylate
CID 19034701
6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117
benzyl 4-bromoindole-1-carboxylate
CID 135393991
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 175296200
benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 133397615

Frequently Asked Questions

What is the IUPAC name of benzyl 7-nitroindole-1-carboxylate?
The IUPAC name of benzyl 7-nitroindole-1-carboxylate (CID 135396809) is benzyl 7-nitroindole-1-carboxylate.
What is the SMILES notation for benzyl 7-nitroindole-1-carboxylate?
The canonical SMILES for benzyl 7-nitroindole-1-carboxylate is O=C(OCc1ccccc1)n1ccc2cccc([N+](=O)[O-])c21.
What is the InChIKey of benzyl 7-nitroindole-1-carboxylate?
The InChIKey is QOHVRTGNJUZZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-16(22-11-12-5-2-1-3-6-12)17-10-9-13-7-4-8-14(15(13)17)18(20)21/h1-10H,11H2.
What are the key properties of benzyl 7-nitroindole-1-carboxylate?
benzyl 7-nitroindole-1-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-nitroindole-1-carboxylate is sourced from PubChem (CID 135396809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).