2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid

C11H10ClN5O2 — CID 172977325

IUPAC2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(C)ccc(Cl)c1C(=O)O
InChIInChI=1S/C11H10ClN5O2/c1-5-2-3-6(12)8(11(18)19)9(5)17-16-7(4-13)10(14)15/h2-3,17H,1H3,(H3,14,15)(H,18,19)/b16-7+
InChIKeyOYYKZKDXNBNGER-FRKPEAEDSA-N
MW279.69 g/mol
LogP1.57
Rot. Bonds4

About 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid

2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid (PubChem CID 172977325) has the molecular formula C11H10ClN5O2 and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid
PubChem CID172977325
Molecular FormulaC11H10ClN5O2
Molecular Weight279.69 g/mol
Exact Mass279.05
IUPAC Name2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(C)ccc(Cl)c1C(=O)O
InChIInChI=1S/C11H10ClN5O2/c1-5-2-3-6(12)8(11(18)19)9(5)17-16-7(4-13)10(14)15/h2-3,17H,1H3,(H3,14,15)(H,18,19)/b16-7+
InChIKeyOYYKZKDXNBNGER-FRKPEAEDSA-N
XLogP1.57
TPSA135.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_acid_A(19)', '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-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
(1Z)-2-amino-N-(2,4-dichloro-6-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931915
(1Z)-2-amino-2-imino-N-(2-methyl-6-nitroanilino)ethanimidoyl cyanide
CID 172931618
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluoro-4-methylbenzoic acid
CID 172977426
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid
CID 172979441
(1Z)-2-amino-2-imino-N-(4-methyl-3-nitroanilino)ethanimidoyl cyanide
CID 172931624
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-bromobenzoic acid
CID 172931696
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
CID 172980449
(1Z)-2-amino-N-[2-chloro-5-(methylcarbamoyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976257
(1Z)-2-amino-N-[2-chloro-6-(2-hydroxy-3-methylphenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979697
(1Z)-2-amino-2-imino-N-[(5-methyl-1-oxo-2,3-dihydroisoindol-4-yl)amino]ethanimidoyl cyanide
CID 172979166

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid?
The IUPAC name of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid (CID 172977325) is 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid.
What is the SMILES notation for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid?
The canonical SMILES for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1c(C)ccc(Cl)c1C(=O)O.
What is the InChIKey of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid?
The InChIKey is OYYKZKDXNBNGER-FRKPEAEDSA-N. The full InChI is InChI=1S/C11H10ClN5O2/c1-5-2-3-6(12)8(11(18)19)9(5)17-16-7(4-13)10(14)15/h2-3,17H,1H3,(H3,14,15)(H,18,19)/b16-7+.
What are the key properties of 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid?
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid has a molecular weight of 279.69 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-chloro-3-methylbenzoic acid is sourced from PubChem (CID 172977325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).