3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid

C11H11NO2 — CID 142997460

IUPAC3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C(C)/N=C1\C=CC(C(=O)O)=CC1=C
InChIInChI=1S/C11H11NO2/c1-7(2)12-10-5-4-9(11(13)14)6-8(10)3/h4-6H,1,3H2,2H3,(H,13,14)/b12-10+
InChIKeyDDABQQHIOZRZPO-ZRDIBKRKSA-N
MW189.21 g/mol
LogP2.10
Rot. Bonds2

About 3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid

3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 142997460) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID142997460
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C(C)/N=C1\C=CC(C(=O)O)=CC1=C
InChIInChI=1S/C11H11NO2/c1-7(2)12-10-5-4-9(11(13)14)6-8(10)3/h4-6H,1,3H2,2H3,(H,13,14)/b12-10+
InChIKeyDDABQQHIOZRZPO-ZRDIBKRKSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Carboxyindole-2-one
CID 46739852
7-Fluorocyclopenta[b]indole-2-carboxylic acid
CID 21452701
(2E,5Z)-5-ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid
CID 118067464
5-Ethenyl-4-prop-1-en-2-ylimino-6-(trifluoromethyl)octa-2,5,7-trienoic acid
CID 123215246
(5Z,7Z)-6,7-dimethyldibenzo[e,g][1,4]diazocine-3,10-dicarboxylic acid
CID 119078039
Azapentalen-2,5dicarboxylat-tetrahydrat
CID 129654898
5-Hydroxy-5-hydroxyindoleacetic acid
CID 129664628
(E)-3-[[(3E,4E)-3-ethylidene-5-fluorohepta-4,6-dien-2-ylidene]amino]-2-methylbut-2-enoic acid
CID 144627721
(E)-3-[[(3E,5E)-3-ethenyl-5-fluorohepta-3,5-dien-2-ylidene]amino]-2-methylpent-2-enoic acid
CID 144627779
2-Oxobenzimidazole-5-carboxylic acid
CID 1284950
2H-carbazole-3-carboxylic acid
CID 18428423
2-methyl-2H-carbazole-3-carboxylic acid
CID 18428424

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid (CID 142997460) is 3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid is C=C(C)/N=C1\C=CC(C(=O)O)=CC1=C.
What is the InChIKey of 3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is DDABQQHIOZRZPO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H11NO2/c1-7(2)12-10-5-4-9(11(13)14)6-8(10)3/h4-6H,1,3H2,2H3,(H,13,14)/b12-10+.
What are the key properties of 3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid?
3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 189.21 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-4-prop-1-en-2-yliminocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 142997460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).