(3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium

C13H14NO2+ — CID 10808526

IUPAC(3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium
SMILESC=C/C=C\C=[N+](/C)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H13NO2/c1-3-4-5-9-14(2)12-8-6-7-11(10-12)13(15)16/h3-10H,1H2,2H3/p+1/b5-4-,14-9+
InChIKeyNXOXFSLBCGWATN-NAJRDQDTSA-O
MW216.26 g/mol
LogP2.47
Rot. Bonds4

About (3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium

(3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium (PubChem CID 10808526) has the molecular formula C13H14NO2+ and a molecular weight of 216.26 g/mol. Its IUPAC name is (3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium.

Molecular Properties

Compound Name(3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium
PubChem CID10808526
Molecular FormulaC13H14NO2+
Molecular Weight216.26 g/mol
Exact Mass216.10
IUPAC Name(3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium
SMILESC=C/C=C\C=[N+](/C)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H13NO2/c1-3-4-5-9-14(2)12-8-6-7-11(10-12)13(15)16/h3-10H,1H2,2H3/p+1/b5-4-,14-9+
InChIKeyNXOXFSLBCGWATN-NAJRDQDTSA-O
XLogP2.47
TPSA40.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene
CID 143785797
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;styrene
CID 159798879
benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)
CID 173419635
benzamide;3-nitrobenzoic acid
CID 139144379
3-nitrobenzoic acid;non-1-ene
CID 67066663
3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
CID 118859642

Frequently Asked Questions

What is the IUPAC name of (3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium?
The IUPAC name of (3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium (CID 10808526) is (3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium.
What is the SMILES notation for (3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium?
The canonical SMILES for (3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium is C=C/C=C\C=[N+](/C)c1cccc(C(=O)O)c1.
What is the InChIKey of (3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium?
The InChIKey is NXOXFSLBCGWATN-NAJRDQDTSA-O. The full InChI is InChI=1S/C13H13NO2/c1-3-4-5-9-14(2)12-8-6-7-11(10-12)13(15)16/h3-10H,1H2,2H3/p+1/b5-4-,14-9+.
What are the key properties of (3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium?
(3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium has a molecular weight of 216.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyphenyl)-methyl-[(2Z)-penta-2,4-dienylidene]azanium is sourced from PubChem (CID 10808526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).