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

C16H13N5O3 — CID 172977341

IUPAC2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H13N5O3/c17-9-13(15(18)19)21-20-10-5-7-11(8-6-10)24-14-4-2-1-3-12(14)16(22)23/h1-8,20H,(H3,18,19)(H,22,23)/b21-13+
InChIKeyXGZIIUPMTRIZGP-FYJGNVAPSA-N
MW323.31 g/mol
LogP2.40
Rot. Bonds6

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

2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid (PubChem CID 172977341) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid
PubChem CID172977341
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H13N5O3/c17-9-13(15(18)19)21-20-10-5-7-11(8-6-10)24-14-4-2-1-3-12(14)16(22)23/h1-8,20H,(H3,18,19)(H,22,23)/b21-13+
InChIKeyXGZIIUPMTRIZGP-FYJGNVAPSA-N
XLogP2.40
TPSA144.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.40
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

2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172978666
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
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
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-hydroxybenzoic acid
CID 172931662
(1Z)-2-amino-2-imino-N-[4-[3-(methylcarbamoyl)phenoxy]anilino]ethanimidoyl cyanide
CID 172979156
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-(trifluoromethoxy)benzoic acid
CID 172976146
(1Z)-2-amino-N-[4-(difluoromethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172931759
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
5-[[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]methyl]furan-2-carboxylic acid
CID 172978833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid?
The IUPAC name of 2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid (CID 172977341) is 2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid.
What is the SMILES notation for 2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid?
The canonical SMILES for 2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid is [H]/N=C(N)/C(C#N)=N/Nc1ccc(Oc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid?
The InChIKey is XGZIIUPMTRIZGP-FYJGNVAPSA-N. The full InChI is InChI=1S/C16H13N5O3/c17-9-13(15(18)19)21-20-10-5-7-11(8-6-10)24-14-4-2-1-3-12(14)16(22)23/h1-8,20H,(H3,18,19)(H,22,23)/b21-13+.
What are the key properties of 2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid?
2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid has a molecular weight of 323.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenoxy]benzoic acid is sourced from PubChem (CID 172977341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).