1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide

C14H12ClN3O3 — CID 44549392

IUPAC1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide
SMILESNC(=O)c1ccc2c([N+](=O)[O-])cc3c(c2c1)C(CCl)CN3
InChIInChI=1S/C14H12ClN3O3/c15-5-8-6-17-11-4-12(18(20)21)9-2-1-7(14(16)19)3-10(9)13(8)11/h1-4,8,17H,5-6H2,(H2,16,19)
InChIKeyRYPXSDAEHZMDES-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.59
Rot. Bonds3

About 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide

1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide (PubChem CID 44549392) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide.

Molecular Properties

Compound Name1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide
PubChem CID44549392
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide
SMILESNC(=O)c1ccc2c([N+](=O)[O-])cc3c(c2c1)C(CCl)CN3
InChIInChI=1S/C14H12ClN3O3/c15-5-8-6-17-11-4-12(18(20)21)9-2-1-7(14(16)19)3-10(9)13(8)11/h1-4,8,17H,5-6H2,(H2,16,19)
InChIKeyRYPXSDAEHZMDES-UHFFFAOYSA-N
XLogP2.59
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.59
H-Bond Donors ≤ 52
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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Related Compounds

CID 122197399
CID 122197399
CID 155511664
CID 155511664
CID 44549153
CID 44549153
CID 44549538
CID 44549538
CID 44550990
CID 44550990
CID 44550991
CID 44550991
CID 44550996
CID 44550996
CID 87587709
CID 87587709
CID 140109633
CID 140109633
CID 272145
CID 272145
CID 7720049
CID 7720049
CID 44549149
CID 44549149

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide?
The IUPAC name of 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide (CID 44549392) is 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide.
What is the SMILES notation for 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide?
The canonical SMILES for 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide is NC(=O)c1ccc2c([N+](=O)[O-])cc3c(c2c1)C(CCl)CN3.
What is the InChIKey of 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide?
The InChIKey is RYPXSDAEHZMDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-5-8-6-17-11-4-12(18(20)21)9-2-1-7(14(16)19)3-10(9)13(8)11/h1-4,8,17H,5-6H2,(H2,16,19).
What are the key properties of 1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide?
1-(chloromethyl)-5-nitro-2,3-dihydro-1H-benzo[e]indole-8-carboxamide has a molecular weight of 305.72 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 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-8-carboxamide is sourced from PubChem (CID 44549392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).