N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide

C16H12ClN5O3 — CID 57285422

IUPACN'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=NCC(/N=C/NO)=N2
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/h1-7,9,23H,8H2,(H,19,20,21)
InChIKeyQDMRZBGKAZAIDK-UHFFFAOYSA-N
MW357.76 g/mol
LogP3.14
Rot. Bonds3

About N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide

N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide (PubChem CID 57285422) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide.

Molecular Properties

Compound NameN'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide
PubChem CID57285422
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC NameN'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=NCC(/N=C/NO)=N2
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/h1-7,9,23H,8H2,(H,19,20,21)
InChIKeyQDMRZBGKAZAIDK-UHFFFAOYSA-N
XLogP3.14
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol
CID 88823049
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
5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine
CID 21266006
5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 152781710
(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;copper
CID 174501592
(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydron;chloride
CID 174964618
potassium;(2Z)-6-(2-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methylidene]-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one;hydride
CID 174775710
N'-[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]acetohydrazide;hydrate
CID 134106760
magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)
CID 173035965
7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441598
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 N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide?
The IUPAC name of N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide (CID 57285422) is N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide.
What is the SMILES notation for N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide?
The canonical SMILES for N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide is O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=NCC(/N=C/NO)=N2.
What is the InChIKey of N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide?
The InChIKey is QDMRZBGKAZAIDK-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/h1-7,9,23H,8H2,(H,19,20,21).
What are the key properties of N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide?
N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide has a molecular weight of 357.76 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide is sourced from PubChem (CID 57285422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).