(1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide

C12H13N7O — CID 172979134

IUPAC(1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc2c1NCCNC2=O
InChIInChI=1S/C12H13N7O/c13-6-9(11(14)15)19-18-8-3-1-2-7-10(8)16-4-5-17-12(7)20/h1-3,16,18H,4-5H2,(H3,14,15)(H,17,20)/b19-9+
InChIKeyKXBBQZFTMQRAMS-DJKKODMXSA-N
MW271.28 g/mol
LogP0.07
Rot. Bonds3

About (1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide (PubChem CID 172979134) has the molecular formula C12H13N7O and a molecular weight of 271.28 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide
PubChem CID172979134
Molecular FormulaC12H13N7O
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name(1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc2c1NCCNC2=O
InChIInChI=1S/C12H13N7O/c13-6-9(11(14)15)19-18-8-3-1-2-7-10(8)16-4-5-17-12(7)20/h1-3,16,18H,4-5H2,(H3,14,15)(H,17,20)/b19-9+
InChIKeyKXBBQZFTMQRAMS-DJKKODMXSA-N
XLogP0.07
TPSA139.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)hydrazinylidene]propanedinitrile
CID 169340786
(1Z)-2-amino-N-[(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-5-yl)amino]-2-iminoethanimidoyl cyanide
CID 172979578
(1Z)-2-amino-2-imino-N-[(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)amino]ethanimidoyl cyanide
CID 172978314
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
CID 172980449
(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
(1Z)-2-amino-2-imino-N-(2-iodoanilino)ethanimidoyl cyanide
CID 172980468
(1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide
CID 172979166
(1Z)-N-(2-acetamidoanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172931881
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872
(1Z)-2-amino-N-[2-(3,5-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979840
(1Z)-N-(3-acetyl-2-hydroxyanilino)-2-amino-2-iminoethanimidoyl cyanide
CID 172980128

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide (CID 172979134) is (1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cccc2c1NCCNC2=O.
What is the InChIKey of (1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide?
The InChIKey is KXBBQZFTMQRAMS-DJKKODMXSA-N. The full InChI is InChI=1S/C12H13N7O/c13-6-9(11(14)15)19-18-8-3-1-2-7-10(8)16-4-5-17-12(7)20/h1-3,16,18H,4-5H2,(H3,14,15)(H,17,20)/b19-9+.
What are the key properties of (1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide has a molecular weight of 271.28 g/mol, XLogP of 0.07, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-[(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)amino]ethanimidoyl cyanide is sourced from PubChem (CID 172979134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).