7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C18H16Cl2N4O3 — CID 18975160

IUPAC7,8-dichloro-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)c(Cl)cc2CC1C
InChIInChI=1S/C18H16Cl2N4O3/c1-10-7-12-8-15(19)16(20)9-14(12)17(22-23(10)18(25)21-2)11-3-5-13(6-4-11)24(26)27/h3-6,8-10H,7H2,1-2H3,(H,21,25)
InChIKeyFNEKKCNOVUJRHS-UHFFFAOYSA-N
MW407.26 g/mol
LogP4.24
Rot. Bonds2

About 7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 18975160) has the molecular formula C18H16Cl2N4O3 and a molecular weight of 407.26 g/mol. Its IUPAC name is 7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID18975160
Molecular FormulaC18H16Cl2N4O3
Molecular Weight407.26 g/mol
Exact Mass406.06
IUPAC Name7,8-dichloro-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)c(Cl)cc2CC1C
InChIInChI=1S/C18H16Cl2N4O3/c1-10-7-12-8-15(19)16(20)9-14(12)17(22-23(10)18(25)21-2)11-3-5-13(6-4-11)24(26)27/h3-6,8-10H,7H2,1-2H3,(H,21,25)
InChIKeyFNEKKCNOVUJRHS-UHFFFAOYSA-N
XLogP4.24
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.24
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 7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 18975160) is 7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 7,8-dichloro-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)c(Cl)cc2CC1C.
What is the InChIKey of 7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is FNEKKCNOVUJRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O3/c1-10-7-12-8-15(19)16(20)9-14(12)17(22-23(10)18(25)21-2)11-3-5-13(6-4-11)24(26)27/h3-6,8-10H,7H2,1-2H3,(H,21,25).
What are the key properties of 7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 407.26 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-N,4-dimethyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 18975160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).