(3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid

C11H11NO2 — CID 142483421

IUPAC(3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid
SMILESC=c1cccc/c1=C/C(=N/C)C(=O)O
InChIInChI=1S/C11H11NO2/c1-8-5-3-4-6-9(8)7-10(12-2)11(13)14/h3-7H,1H2,2H3,(H,13,14)/b9-7-,12-10-
InChIKeyAMTRXWAEIQYTJV-GEHMVYPESA-N
MW189.21 g/mol
LogP0.03
Rot. Bonds2

About (3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid

(3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid (PubChem CID 142483421) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is (3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid.

Molecular Properties

Compound Name(3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid
PubChem CID142483421
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name(3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid
SMILESC=c1cccc/c1=C/C(=N/C)C(=O)O
InChIInChI=1S/C11H11NO2/c1-8-5-3-4-6-9(8)7-10(12-2)11(13)14/h3-7H,1H2,2H3,(H,13,14)/b9-7-,12-10-
InChIKeyAMTRXWAEIQYTJV-GEHMVYPESA-N
XLogP0.03
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 50.03
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 (3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid?
The IUPAC name of (3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid (CID 142483421) is (3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid.
What is the SMILES notation for (3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid?
The canonical SMILES for (3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid is C=c1cccc/c1=C/C(=N/C)C(=O)O.
What is the InChIKey of (3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid?
The InChIKey is AMTRXWAEIQYTJV-GEHMVYPESA-N. The full InChI is InChI=1S/C11H11NO2/c1-8-5-3-4-6-9(8)7-10(12-2)11(13)14/h3-7H,1H2,2H3,(H,13,14)/b9-7-,12-10-.
What are the key properties of (3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid?
(3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid has a molecular weight of 189.21 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)-2-methyliminopropanoic acid is sourced from PubChem (CID 142483421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).