5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine

C16H12ClN5O3 — CID 152781710

IUPAC5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESO=NCN=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C16H12ClN5O3/c17-13-4-2-1-3-11(13)16-12-7-10(22(24)25)5-6-14(12)21-15(8-18-16)19-9-20-23/h1-7H,8-9H2,(H,19,21)
InChIKeyCWARBGBMVWXZNY-UHFFFAOYSA-N
MW357.76 g/mol
LogP3.63
Rot. Bonds4

About 5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine

5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 152781710) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID152781710
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESO=NCN=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C16H12ClN5O3/c17-13-4-2-1-3-11(13)16-12-7-10(22(24)25)5-6-14(12)21-15(8-18-16)19-9-20-23/h1-7H,8-9H2,(H,19,21)
InChIKeyCWARBGBMVWXZNY-UHFFFAOYSA-N
XLogP3.63
TPSA109.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
5-(2-chlorophenyl)-8-nitro-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 19865803
7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135783989
7-nitro-5-(2-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23276342
5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332704
magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)
CID 173035965
(Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135721044
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
Nitrazepam sodium
CID 176507617
N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide
CID 57285422
(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol
CID 88823049
1-[7-(2-chlorophenyl)-9-nitro-1,5-dihydro-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl]-N,N-dimethylmethanamine
CID 21431456

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of 5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 152781710) is 5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for 5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine is O=NCN=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of 5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is CWARBGBMVWXZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c17-13-4-2-1-3-11(13)16-12-7-10(22(24)25)5-6-14(12)21-15(8-18-16)19-9-20-23/h1-7H,8-9H2,(H,19,21).
What are the key properties of 5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine?
5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine has a molecular weight of 357.76 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 152781710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).