(1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide

C16H12BrN7 — CID 172978953

IUPAC(1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2nc3ccc(Br)cc3[nH]2)c1
InChIInChI=1S/C16H12BrN7/c17-10-4-5-12-13(7-10)22-16(21-12)9-2-1-3-11(6-9)23-24-14(8-18)15(19)20/h1-7,23H,(H3,19,20)(H,21,22)/b24-14+
InChIKeyFQITVBWFRXCFHP-ZVHZXABRSA-N
MW382.23 g/mol
LogP3.22
Rot. Bonds4

About (1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172978953) has the molecular formula C16H12BrN7 and a molecular weight of 382.23 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172978953
Molecular FormulaC16H12BrN7
Molecular Weight382.23 g/mol
Exact Mass381.03
IUPAC Name(1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2nc3ccc(Br)cc3[nH]2)c1
InChIInChI=1S/C16H12BrN7/c17-10-4-5-12-13(7-10)22-16(21-12)9-2-1-3-11(6-9)23-24-14(8-18)15(19)20/h1-7,23H,(H3,19,20)(H,21,22)/b24-14+
InChIKeyFQITVBWFRXCFHP-ZVHZXABRSA-N
XLogP3.22
TPSA126.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 53.22
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-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide
CID 172977651
(1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172980221
(1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide
CID 172979792
(1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979314
(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
(1Z)-2-amino-2-imino-N-[3-(1-methylpyrazol-3-yl)anilino]ethanimidoyl cyanide
CID 172979894
4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172977638
6-bromo-2-(3-bromophenyl)-1H-benzimidazole
CID 64722123
(1Z)-2-amino-2-imino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)anilino]ethanimidoyl cyanide
CID 172978503
(1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172976265
methyl 3-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-1H-pyrazole-5-carboxylate
CID 172978184

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide (CID 172978953) is (1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2nc3ccc(Br)cc3[nH]2)c1.
What is the InChIKey of (1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is FQITVBWFRXCFHP-ZVHZXABRSA-N. The full InChI is InChI=1S/C16H12BrN7/c17-10-4-5-12-13(7-10)22-16(21-12)9-2-1-3-11(6-9)23-24-14(8-18)15(19)20/h1-7,23H,(H3,19,20)(H,21,22)/b24-14+.
What are the key properties of (1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 382.23 g/mol, XLogP of 3.22, 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-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).