3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid

C15H10N2O4 — CID 123552217

IUPAC3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
SMILESCc1cc(C=C(C#N)C(=O)O)cc(C=C(C#N)C(=O)O)c1
InChIInChI=1S/C15H10N2O4/c1-9-2-10(5-12(7-16)14(18)19)4-11(3-9)6-13(8-17)15(20)21/h2-6H,1H3,(H,18,19)(H,20,21)
InChIKeyNFSOGKUSEUESMM-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.98
Rot. Bonds4

About 3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid

3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid (PubChem CID 123552217) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
PubChem CID123552217
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
SMILESCc1cc(C=C(C#N)C(=O)O)cc(C=C(C#N)C(=O)O)c1
InChIInChI=1S/C15H10N2O4/c1-9-2-10(5-12(7-16)14(18)19)4-11(3-9)6-13(8-17)15(20)21/h2-6H,1H3,(H,18,19)(H,20,21)
InChIKeyNFSOGKUSEUESMM-UHFFFAOYSA-N
XLogP1.98
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
CID 99646704
(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid
CID 145215241
2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984275
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
2-cyano-3-(1-methylpyrrol-3-yl)prop-2-enoic acid
CID 54462785
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
CID 54694255
3-[4-[4-(2-carboxy-2-cyanoethenyl)-N-(2,4,5-trimethylphenyl)anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123205549
2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoic acid
CID 4598035
2-cyano-3-(furan-3-yl)prop-2-enoic acid
CID 54244772
(E)-2-cyano-3-[4-[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]prop-2-enoic acid
CID 102501665

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid (CID 123552217) is 3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid is Cc1cc(C=C(C#N)C(=O)O)cc(C=C(C#N)C(=O)O)c1.
What is the InChIKey of 3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is NFSOGKUSEUESMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c1-9-2-10(5-12(7-16)14(18)19)4-11(3-9)6-13(8-17)15(20)21/h2-6H,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid?
3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 282.26 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 123552217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).