3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid

C12H12N2O2 — CID 156753695

IUPAC3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid
SMILESC=C/C=C(\N=C)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N2O2/c1-3-5-11(13-2)14-10-7-4-6-9(8-10)12(15)16/h3-8,14H,1-2H2,(H,15,16)/b11-5+
InChIKeyCTIMCMPJXWESNH-VZUCSPMQSA-N
MW216.24 g/mol
LogP2.52
Rot. Bonds5

About 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid

3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid (PubChem CID 156753695) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid
PubChem CID156753695
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid
SMILESC=C/C=C(\N=C)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H12N2O2/c1-3-5-11(13-2)14-10-7-4-6-9(8-10)12(15)16/h3-8,14H,1-2H2,(H,15,16)/b11-5+
InChIKeyCTIMCMPJXWESNH-VZUCSPMQSA-N
XLogP2.52
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate
CID 156753613
3-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid
CID 6869196
3-(trifluoromethylcarbamoylamino)benzoic acid
CID 108865792
3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
CID 118859642
3-[[(2-fluorophenyl)methylideneamino]carbamothioylamino]benzoic acid
CID 5063629
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid
CID 134109892
3-[(3,4,5-trifluorobenzoyl)amino]benzoic acid
CID 63183542
N-tert-butyl-3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]aniline
CID 143181239
3-(trifluoromethylamino)benzoic acid;hydrofluoride
CID 70504722
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019

Frequently Asked Questions

What is the IUPAC name of 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid?
The IUPAC name of 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid (CID 156753695) is 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid?
The canonical SMILES for 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid is C=C/C=C(\N=C)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid?
The InChIKey is CTIMCMPJXWESNH-VZUCSPMQSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-3-5-11(13-2)14-10-7-4-6-9(8-10)12(15)16/h3-8,14H,1-2H2,(H,15,16)/b11-5+.
What are the key properties of 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid?
3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid has a molecular weight of 216.24 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoic acid is sourced from PubChem (CID 156753695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).