2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid

C10H9N3O3 — CID 66682645

IUPAC2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid
SMILESCOc1cc(NN=CC(=O)O)ccc1C#N
InChIInChI=1S/C10H9N3O3/c1-16-9-4-8(3-2-7(9)5-11)13-12-6-10(14)15/h2-4,6,13H,1H3,(H,14,15)
InChIKeyQSVXJLBZTAQLDU-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.05
Rot. Bonds4

About 2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid

2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid (PubChem CID 66682645) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid
PubChem CID66682645
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC Name2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid
SMILESCOc1cc(NN=CC(=O)O)ccc1C#N
InChIInChI=1S/C10H9N3O3/c1-16-9-4-8(3-2-7(9)5-11)13-12-6-10(14)15/h2-4,6,13H,1H3,(H,14,15)
InChIKeyQSVXJLBZTAQLDU-UHFFFAOYSA-N
XLogP1.05
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
CID 15509934
4-(2-Fluorohydrazinyl)-2-methoxybenzonitrile
CID 22392638
5-Fluoro-2-methoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
CID 70181912
5-Fluoro-2-phenoxy-4-[2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
CID 70297283
5-fluoro-2-phenoxy-4-[(2Z)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
CID 142007581
ethyl (Z)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
CID 142042163
ethyl (E)-3-[(E)-[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
CID 11199164
5-fluoro-2-methoxy-4-[(2E)-2-(3,3,3-trifluoro-2-oxopropylidene)hydrazinyl]benzonitrile
CID 11737801
Ethyl 3-[[(4-cyano-2-fluoro-5-methoxyphenyl)hydrazinylidene]methyl]-4,4,4-trifluorobut-2-enoate
CID 85432498
(2E)-2-[(4-ethyl-2-fluoro-5-methoxyphenyl)hydrazinylidene]propanoic acid
CID 134101199
2-[(2-Fluoro-5-methoxy-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169340430
4-Hydrazinyl-2-methoxybenzonitrile hydrochloride
CID 46915038

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid?
The IUPAC name of 2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid (CID 66682645) is 2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid.
What is the SMILES notation for 2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid?
The canonical SMILES for 2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid is COc1cc(NN=CC(=O)O)ccc1C#N.
What is the InChIKey of 2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid?
The InChIKey is QSVXJLBZTAQLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-16-9-4-8(3-2-7(9)5-11)13-12-6-10(14)15/h2-4,6,13H,1H3,(H,14,15).
What are the key properties of 2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid?
2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid has a molecular weight of 219.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-methoxyphenyl)hydrazinylidene]acetic acid is sourced from PubChem (CID 66682645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).