2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid

C9H11NO2 — CID 89324390

IUPAC2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid
SMILESC=NC1C=CC(CC(=O)O)=CC1
InChIInChI=1S/C9H11NO2/c1-10-8-4-2-7(3-5-8)6-9(11)12/h2-4,8H,1,5-6H2,(H,11,12)
InChIKeyVDFXHCUDZQZYCT-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.42
Rot. Bonds3

About 2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid

2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid (PubChem CID 89324390) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid
PubChem CID89324390
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid
SMILESC=NC1C=CC(CC(=O)O)=CC1
InChIInChI=1S/C9H11NO2/c1-10-8-4-2-7(3-5-8)6-9(11)12/h2-4,8H,1,5-6H2,(H,11,12)
InChIKeyVDFXHCUDZQZYCT-UHFFFAOYSA-N
XLogP1.42
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid?
The IUPAC name of 2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid (CID 89324390) is 2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid?
The canonical SMILES for 2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid is C=NC1C=CC(CC(=O)O)=CC1.
What is the InChIKey of 2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid?
The InChIKey is VDFXHCUDZQZYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-10-8-4-2-7(3-5-8)6-9(11)12/h2-4,8H,1,5-6H2,(H,11,12).
What are the key properties of 2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid?
2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid has a molecular weight of 165.19 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylideneamino)cyclohexa-1,5-dien-1-yl]acetic acid is sourced from PubChem (CID 89324390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).