4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid

C11H11N5O3 — CID 172931853

IUPAC4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C11H11N5O3/c1-19-9-4-6(2-3-7(9)11(17)18)15-16-8(5-12)10(13)14/h2-4,15H,1H3,(H3,13,14)(H,17,18)/b16-8+
InChIKeyIMUGPUOAENZAQE-LZYBPNLTSA-N
MW261.24 g/mol
LogP0.62
Rot. Bonds5

About 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid

4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid (PubChem CID 172931853) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
PubChem CID172931853
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C11H11N5O3/c1-19-9-4-6(2-3-7(9)11(17)18)15-16-8(5-12)10(13)14/h2-4,15H,1H3,(H3,13,14)(H,17,18)/b16-8+
InChIKeyIMUGPUOAENZAQE-LZYBPNLTSA-N
XLogP0.62
TPSA144.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.62
H-Bond Donors ≤ 54
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

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-hydroxybenzoic acid
CID 172931575
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
(1Z)-2-amino-N-(3-fluoro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172980256
2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid
CID 172977341
(1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172979644
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 172980275
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(4-bromo-3-carbamoylanilino)-2-iminoethanimidoyl cyanide
CID 172976256
(1Z)-2-amino-2-imino-N-[3-methoxy-4-(tetrazol-1-yl)anilino]ethanimidoyl cyanide
CID 172978506
2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172978666

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid (CID 172931853) is 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1ccc(C(=O)O)c(OC)c1.
What is the InChIKey of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid?
The InChIKey is IMUGPUOAENZAQE-LZYBPNLTSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-19-9-4-6(2-3-7(9)11(17)18)15-16-8(5-12)10(13)14/h2-4,15H,1H3,(H3,13,14)(H,17,18)/b16-8+.
What are the key properties of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid?
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid has a molecular weight of 261.24 g/mol, XLogP of 0.62, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid is sourced from PubChem (CID 172931853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).