1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone

C18H16ClN3O3 — CID 11013758

IUPAC1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2CC1C
InChIInChI=1S/C18H16ClN3O3/c1-11-9-14-10-15(19)5-8-17(14)18(20-21(11)12(2)23)13-3-6-16(7-4-13)22(24)25/h3-8,10-11H,9H2,1-2H3
InChIKeyUGCFQLSXGQNCNM-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.79
Rot. Bonds2

About 1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone

1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone (PubChem CID 11013758) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone
PubChem CID11013758
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2CC1C
InChIInChI=1S/C18H16ClN3O3/c1-11-9-14-10-15(19)5-8-17(14)18(20-21(11)12(2)23)13-3-6-16(7-4-13)22(24)25/h3-8,10-11H,9H2,1-2H3
InChIKeyUGCFQLSXGQNCNM-UHFFFAOYSA-N
XLogP3.79
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone?
The IUPAC name of 1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone (CID 11013758) is 1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone.
What is the SMILES notation for 1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone?
The canonical SMILES for 1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone is CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2ccc(Cl)cc2CC1C.
What is the InChIKey of 1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone?
The InChIKey is UGCFQLSXGQNCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-11-9-14-10-15(19)5-8-17(14)18(20-21(11)12(2)23)13-3-6-16(7-4-13)22(24)25/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone?
1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone has a molecular weight of 357.80 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]ethanone is sourced from PubChem (CID 11013758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).