4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid

C12H9NO5 — CID 139578181

IUPAC4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid
SMILESCOC(=O)C(C#N)=Cc1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H9NO5/c1-18-12(17)9(6-13)4-7-2-3-8(11(15)16)5-10(7)14/h2-5,14H,1H3,(H,15,16)
InChIKeyPYJFSYSEJYCWEJ-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.17
Rot. Bonds3

About 4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid

4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid (PubChem CID 139578181) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid
PubChem CID139578181
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid
SMILESCOC(=O)C(C#N)=Cc1ccc(C(=O)O)cc1O
InChIInChI=1S/C12H9NO5/c1-18-12(17)9(6-13)4-7-2-3-8(11(15)16)5-10(7)14/h2-5,14H,1H3,(H,15,16)
InChIKeyPYJFSYSEJYCWEJ-UHFFFAOYSA-N
XLogP1.17
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 6159587
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
(E)-2-cyano-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
CID 131498816
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
methyl 2-cyano-3-[5-(2,2-diphenylethenyl)thiophen-2-yl]prop-2-enoate
CID 59920461
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 722078
methyl 2-cyano-3-[5-(2-phenylprop-1-enyl)furan-2-yl]prop-2-enoate
CID 59920550
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid?
The IUPAC name of 4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid (CID 139578181) is 4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid is COC(=O)C(C#N)=Cc1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid?
The InChIKey is PYJFSYSEJYCWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c1-18-12(17)9(6-13)4-7-2-3-8(11(15)16)5-10(7)14/h2-5,14H,1H3,(H,15,16).
What are the key properties of 4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid?
4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid has a molecular weight of 247.21 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-3-methoxy-3-oxoprop-1-enyl)-3-hydroxybenzoic acid is sourced from PubChem (CID 139578181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).