(1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide

C12H13N5O — CID 172979644

IUPAC(1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(OC)c(C=C)c1
InChIInChI=1S/C12H13N5O/c1-3-8-6-9(4-5-11(8)18-2)16-17-10(7-13)12(14)15/h3-6,16H,1H2,2H3,(H3,14,15)/b17-10+
InChIKeyQARVLVZFLVCAOF-LICLKQGHSA-N
MW243.27 g/mol
LogP1.57
Rot. Bonds5

About (1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172979644) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is (1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide
PubChem CID172979644
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name(1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(OC)c(C=C)c1
InChIInChI=1S/C12H13N5O/c1-3-8-6-9(4-5-11(8)18-2)16-17-10(7-13)12(14)15/h3-6,16H,1H2,2H3,(H3,14,15)/b17-10+
InChIKeyQARVLVZFLVCAOF-LICLKQGHSA-N
XLogP1.57
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.57
H-Bond Donors ≤ 53
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-fluoro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172980256
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172979974
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-2-imino-N-[3-methoxy-4-(tetrazol-1-yl)anilino]ethanimidoyl cyanide
CID 172978506
(1Z)-2-amino-N-[4-[(2,5-dimethoxyphenyl)sulfamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172977921
(1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172977132
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-2-imino-N-(2-methoxy-5-phenylanilino)ethanimidoyl cyanide
CID 172932129

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide (CID 172979644) is (1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(OC)c(C=C)c1.
What is the InChIKey of (1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is QARVLVZFLVCAOF-LICLKQGHSA-N. The full InChI is InChI=1S/C12H13N5O/c1-3-8-6-9(4-5-11(8)18-2)16-17-10(7-13)12(14)15/h3-6,16H,1H2,2H3,(H3,14,15)/b17-10+.
What are the key properties of (1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 243.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).