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'}

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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).