(1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide

C12H11N7 — CID 172980221

IUPAC(1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C12H11N7/c13-7-10(11(14)15)19-18-9-3-1-2-8(6-9)12-16-4-5-17-12/h1-6,18H,(H3,14,15)(H,16,17)/b19-10+
InChIKeyWYUHLXNLENMCCC-VXLYETTFSA-N
MW253.27 g/mol
LogP1.30
Rot. Bonds4

About (1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172980221) has the molecular formula C12H11N7 and a molecular weight of 253.27 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172980221
Molecular FormulaC12H11N7
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2ncc[nH]2)c1
InChIInChI=1S/C12H11N7/c13-7-10(11(14)15)19-18-9-3-1-2-8(6-9)12-16-4-5-17-12/h1-6,18H,(H3,14,15)(H,16,17)/b19-10+
InChIKeyWYUHLXNLENMCCC-VXLYETTFSA-N
XLogP1.30
TPSA126.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979314
(1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978953
(1Z)-2-amino-2-imino-N-[3-(1-methylpyrazol-3-yl)anilino]ethanimidoyl cyanide
CID 172979894
(1Z)-2-amino-N-[3-(4-cyanophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978039
(1Z)-2-amino-2-imino-N-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]ethanimidoyl cyanide
CID 172979286
methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate
CID 172978184
4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172977638
(1Z)-2-amino-2-imino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)anilino]ethanimidoyl cyanide
CID 172978503
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172976265
(1Z)-2-amino-N-[3-(6-chloroimidazo[1,2-a]pyridin-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172979788
propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate
CID 172977339

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide (CID 172980221) is (1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2ncc[nH]2)c1.
What is the InChIKey of (1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is WYUHLXNLENMCCC-VXLYETTFSA-N. The full InChI is InChI=1S/C12H11N7/c13-7-10(11(14)15)19-18-9-3-1-2-8(6-9)12-16-4-5-17-12/h1-6,18H,(H3,14,15)(H,16,17)/b19-10+.
What are the key properties of (1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 253.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172980221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).