2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine

C17H16ClN3O2 — CID 12923440

IUPAC2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1c2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NCC1CCl
InChIInChI=1S/C17H16ClN3O2/c1-20-14(10-18)11-19-17(12-5-3-2-4-6-12)15-9-13(21(22)23)7-8-16(15)20/h2-9,14H,10-11H2,1H3
InChIKeySKZUUGNPSWRAOM-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.49
Rot. Bonds3

About 2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine

2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 12923440) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID12923440
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1c2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NCC1CCl
InChIInChI=1S/C17H16ClN3O2/c1-20-14(10-18)11-19-17(12-5-3-2-4-6-12)15-9-13(21(22)23)7-8-16(15)20/h2-9,14H,10-11H2,1H3
InChIKeySKZUUGNPSWRAOM-UHFFFAOYSA-N
XLogP3.49
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.49
H-Bond Donors ≤ 50
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

potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
CID 174351071
N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine
CID 21497506
1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 21416074
(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
CID 19865828
1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154094936
1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3046728
1-(2-chloroethyl)-2-(chloromethyl)-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 20533054
2-(2-chlorophenyl)-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]acetamide
CID 13071890
(2E)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 3045840
N-[2-[(2R)-7-chloro-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-2-carboxamide
CID 73352661
(4-nitro-2-phenylphenyl)boronic acid
CID 150240507

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine (CID 12923440) is 2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine is CN1c2ccc([N+](=O)[O-])cc2C(c2ccccc2)=NCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is SKZUUGNPSWRAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-20-14(10-18)11-19-17(12-5-3-2-4-6-12)15-9-13(21(22)23)7-8-16(15)20/h2-9,14H,10-11H2,1H3.
What are the key properties of 2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 329.79 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 12923440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).