1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile

C14H10ClN3O2 — CID 44549275

IUPAC1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile
SMILESN#Cc1cccc2c3c(cc([N+](=O)[O-])c12)NCC3CCl
InChIInChI=1S/C14H10ClN3O2/c15-5-9-7-17-11-4-12(18(19)20)14-8(6-16)2-1-3-10(14)13(9)11/h1-4,9,17H,5,7H2
InChIKeyFNJGZIXPCOAKBH-UHFFFAOYSA-N
MW287.71 g/mol
LogP3.37
Rot. Bonds2

About 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile

1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile (PubChem CID 44549275) has the molecular formula C14H10ClN3O2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile.

Molecular Properties

Compound Name1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile
PubChem CID44549275
Molecular FormulaC14H10ClN3O2
Molecular Weight287.71 g/mol
Exact Mass287.05
IUPAC Name1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile
SMILESN#Cc1cccc2c3c(cc([N+](=O)[O-])c12)NCC3CCl
InChIInChI=1S/C14H10ClN3O2/c15-5-9-7-17-11-4-12(18(19)20)14-8(6-16)2-1-3-10(14)13(9)11/h1-4,9,17H,5,7H2
InChIKeyFNJGZIXPCOAKBH-UHFFFAOYSA-N
XLogP3.37
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile 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

1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide
CID 44549392
5-amino-8-nitronaphthalene-1-carbonitrile
CID 10353154
(1S)-9-amino-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-olate
CID 143754997
3-(hydroxymethyl)-2,3-dihydro-1H-indole-4-carbonitrile
CID 162420742
2-(4-nitro-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 57426192
1-(chloromethyl)-N-prop-2-enyl-2,3-dihydro-1H-benzo[e]indol-5-amine
CID 11300260
N-(5-cyano-4-nitronaphthalen-1-yl)acetamide
CID 10264330
3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile
CID 90038503
2-fluoro-3-nitrobenzonitrile
CID 23291017
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
3-nitro-2-sulfanylbenzonitrile
CID 91874106
5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
CID 113324219

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile?
The IUPAC name of 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile (CID 44549275) is 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile.
What is the SMILES notation for 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile?
The canonical SMILES for 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile is N#Cc1cccc2c3c(cc([N+](=O)[O-])c12)NCC3CCl.
What is the InChIKey of 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile?
The InChIKey is FNJGZIXPCOAKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2/c15-5-9-7-17-11-4-12(18(19)20)14-8(6-16)2-1-3-10(14)13(9)11/h1-4,9,17H,5,7H2.
What are the key properties of 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile?
1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile has a molecular weight of 287.71 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-6-carbonitrile is sourced from PubChem (CID 44549275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).