8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C18H17ClN4O3 — CID 18975137

IUPAC8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2CC1C
InChIInChI=1S/C18H17ClN4O3/c1-11-9-13-3-6-14(19)10-16(13)17(21-22(11)18(24)20-2)12-4-7-15(8-5-12)23(25)26/h3-8,10-11H,9H2,1-2H3,(H,20,24)
InChIKeyILCFSFKZUZQOFE-UHFFFAOYSA-N
MW372.81 g/mol
LogP3.59
Rot. Bonds2

About 8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 18975137) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is 8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID18975137
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Name8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2CC1C
InChIInChI=1S/C18H17ClN4O3/c1-11-9-13-3-6-14(19)10-16(13)17(21-22(11)18(24)20-2)12-4-7-15(8-5-12)23(25)26/h3-8,10-11H,9H2,1-2H3,(H,20,24)
InChIKeyILCFSFKZUZQOFE-UHFFFAOYSA-N
XLogP3.59
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.59
H-Bond Donors ≤ 51
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 8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 18975137) is 8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)c2cc(Cl)ccc2CC1C.
What is the InChIKey of 8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is ILCFSFKZUZQOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-11-9-13-3-6-14(19)10-16(13)17(21-22(11)18(24)20-2)12-4-7-15(8-5-12)23(25)26/h3-8,10-11H,9H2,1-2H3,(H,20,24).
What are the key properties of 8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 372.81 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 18975137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).