(Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine

C15H12BrN5O — CID 135721044

IUPAC(Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESO=NC/N=C1/CN=C(c2ccccn2)c2cc(Br)ccc2N1
InChIInChI=1S/C15H12BrN5O/c16-10-4-5-12-11(7-10)15(13-3-1-2-6-17-13)18-8-14(21-12)19-9-20-22/h1-7H,8-9H2,(H,19,21)
InChIKeyWQNZPLVATIGCOX-UHFFFAOYSA-N
MW358.20 g/mol
LogP3.23
Rot. Bonds3

About (Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine

(Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 135721044) has the molecular formula C15H12BrN5O and a molecular weight of 358.20 g/mol. Its IUPAC name is (Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name(Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID135721044
Molecular FormulaC15H12BrN5O
Molecular Weight358.20 g/mol
Exact Mass357.02
IUPAC Name(Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESO=NC/N=C1/CN=C(c2ccccn2)c2cc(Br)ccc2N1
InChIInChI=1S/C15H12BrN5O/c16-10-4-5-12-11(7-10)15(13-3-1-2-6-17-13)18-8-14(21-12)19-9-20-22/h1-7H,8-9H2,(H,19,21)
InChIKeyWQNZPLVATIGCOX-UHFFFAOYSA-N
XLogP3.23
TPSA79.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine with MolForge

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Related Compounds

1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate
CID 142028882
acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028878
7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135783989
5-(2-chlorophenyl)-7-nitro-N-(nitrosomethyl)-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 152781710
5-pyridin-2-yl-7-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 163837079
7-bromo-5-(furan-2-yl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
CID 135784037
7-bromo-5-pyridin-2-yl-2,3-dihydro-1,4-benzothiazepine
CID 154111953
3-[(3S)-7-bromo-2-(2-oxopropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoic acid
CID 142727975
N-(nitrosomethyl)-5-phenyl-1,3-dihydrothieno[3,2-e][1,4]diazepin-2-imine
CID 152760161
(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazine
CID 12612400
8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 21487149
2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride
CID 19866

Frequently Asked Questions

What is the IUPAC name of (Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of (Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 135721044) is (Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for (Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for (Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine is O=NC/N=C1/CN=C(c2ccccn2)c2cc(Br)ccc2N1.
What is the InChIKey of (Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is WQNZPLVATIGCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O/c16-10-4-5-12-11(7-10)15(13-3-1-2-6-17-13)18-8-14(21-12)19-9-20-22/h1-7H,8-9H2,(H,19,21).
What are the key properties of (Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine?
(Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine has a molecular weight of 358.20 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-bromo-N-(nitrosomethyl)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 135721044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).