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

C19H17ClN4O3 — CID 67241489

IUPAC8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc([N+](=O)[O-])c(C)c2)c2cc(Cl)ccc2C=C1C
InChIInChI=1S/C19H17ClN4O3/c1-11-8-14(5-7-17(11)24(26)27)18-16-10-15(20)6-4-13(16)9-12(2)23(22-18)19(25)21-3/h4-10H,1-3H3,(H,21,25)
InChIKeyVBEDGKIUJBUPAH-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.32
Rot. Bonds2

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

8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide (PubChem CID 67241489) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide
PubChem CID67241489
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc([N+](=O)[O-])c(C)c2)c2cc(Cl)ccc2C=C1C
InChIInChI=1S/C19H17ClN4O3/c1-11-8-14(5-7-17(11)24(26)27)18-16-10-15(20)6-4-13(16)9-12(2)23(22-18)19(25)21-3/h4-10H,1-3H3,(H,21,25)
InChIKeyVBEDGKIUJBUPAH-UHFFFAOYSA-N
XLogP4.32
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.32
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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Related Compounds

8-chloro-N-cyclopropyl-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide
CID 67243228
1-[8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepin-3-yl]propan-1-one
CID 67244430
1-(4-amino-3-methylphenyl)-8-chloro-N-cyclopropyl-4-methyl-2,3-benzodiazepine-3-carboxamide;8-chloro-4-methyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxylic acid
CID 158477019
N,8-dimethyl-5-(4-nitrophenyl)-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide
CID 57176393
3-(2,4-dichlorophenyl)-5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazole
CID 19326503
N'-(2,5-dichlorobenzoyl)-3-methyl-4-nitrobenzohydrazide
CID 7910668
5-chloro-N-[5-(3,4-dimethylphenyl)pyrimidin-2-yl]-2-nitrobenzamide
CID 66586928
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216
(5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 21210326
N-[2-(2,4-dichlorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 2557905
2-(4-chloro-2-nitrophenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7991036
N'-acetyl-5-chloro-2-nitrobenzohydrazide
CID 60631017

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide (CID 67241489) is 8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc([N+](=O)[O-])c(C)c2)c2cc(Cl)ccc2C=C1C.
What is the InChIKey of 8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide?
The InChIKey is VBEDGKIUJBUPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-11-8-14(5-7-17(11)24(26)27)18-16-10-15(20)6-4-13(16)9-12(2)23(22-18)19(25)21-3/h4-10H,1-3H3,(H,21,25).
What are the key properties of 8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide?
8-chloro-N,4-dimethyl-1-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide has a molecular weight of 384.82 g/mol, XLogP of 4.32, 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-(3-methyl-4-nitrophenyl)-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 67241489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).