3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid

C10H12N2O2 — CID 69361395

IUPAC3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(N)c(N)c1)C(=O)O
InChIInChI=1S/C10H12N2O2/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-5H,11-12H2,1H3,(H,13,14)
InChIKeySUSVPNQRXIWCSS-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.34
Rot. Bonds2

About 3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid

3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid (PubChem CID 69361395) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid
PubChem CID69361395
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(N)c(N)c1)C(=O)O
InChIInChI=1S/C10H12N2O2/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-5H,11-12H2,1H3,(H,13,14)
InChIKeySUSVPNQRXIWCSS-UHFFFAOYSA-N
XLogP1.34
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-2-methylprop-2-enoic acid
CID 15103268
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(E)-3-[3,4-bis[(E)-2-carboxyprop-1-enyl]phenyl]-2-methylprop-2-enoic acid
CID 23193063
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid
CID 83229880
(E)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enoic acid
CID 55255383
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
2-methyl-3-(3-phenylphenyl)prop-2-enoic acid
CID 68509720
(E)-3-[2-(4-bromobenzoyl)-1-benzofuran-5-yl]-2-methylprop-2-enoic acid
CID 170873362
(E)-2-methyl-3-(2-oxochromen-6-yl)prop-2-enoic acid
CID 170873430
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid (CID 69361395) is 3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid is CC(=Cc1ccc(N)c(N)c1)C(=O)O.
What is the InChIKey of 3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid?
The InChIKey is SUSVPNQRXIWCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-5H,11-12H2,1H3,(H,13,14).
What are the key properties of 3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid?
3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid has a molecular weight of 192.22 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diaminophenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 69361395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).