2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid

C13H17NO4 — CID 146636076

IUPAC2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CN(C)c1ccccc1C(=O)O
InChIInChI=1S/C9H11NO2.C4H6O2/c1-10(2)8-6-4-3-5-7(8)9(11)12;1-3(2)4(5)6/h3-6H,1-2H3,(H,11,12);1H2,2H3,(H,5,6)
InChIKeyKEHUCQXJPZBWJM-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.10
Rot. Bonds3

About 2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid

2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid (PubChem CID 146636076) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid
PubChem CID146636076
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CN(C)c1ccccc1C(=O)O
InChIInChI=1S/C9H11NO2.C4H6O2/c1-10(2)8-6-4-3-5-7(8)9(11)12;1-3(2)4(5)6/h3-6H,1-2H3,(H,11,12);1H2,2H3,(H,5,6)
InChIKeyKEHUCQXJPZBWJM-UHFFFAOYSA-N
XLogP2.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)benzoic acid;ethene
CID 157119009
2-(dimethylamino)benzoic acid;ethenyl acetate
CID 158164253
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
bis(butane-1,4-diol);bis(2-methylprop-2-enoic acid);phthalic acid
CID 161076356
2,3-bis(dimethylamino)benzoic acid
CID 19707647
2-[methyl-[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 113498695
bis(2-methylprop-2-enamide);phthalic acid
CID 161166045
CID 67341190
CID 67341190
biphenylene;2-methylprop-2-enoic acid
CID 174864090
2-[carboxymethyl(2-methylprop-2-enoyloxy)amino]benzoic acid
CID 59992737
2-[acetyl-[2-(dimethylamino)ethyl]amino]benzoic acid
CID 125468178

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid?
The IUPAC name of 2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid (CID 146636076) is 2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CN(C)c1ccccc1C(=O)O.
What is the InChIKey of 2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid?
The InChIKey is KEHUCQXJPZBWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C4H6O2/c1-10(2)8-6-4-3-5-7(8)9(11)12;1-3(2)4(5)6/h3-6H,1-2H3,(H,11,12);1H2,2H3,(H,5,6).
What are the key properties of 2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid?
2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)benzoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 146636076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).