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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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).