3-[(E)-2-carboxy-2-cyanoethenyl]phenolate

C10H6NO3- — CID 54694255

IUPAC3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
SMILESN#C/C(=C\c1cccc([O-])c1)C(=O)O
InChIInChI=1S/C10H7NO3/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7/h1-5,12H,(H,13,14)/p-1/b8-4+
InChIKeyHPLNTJVXWMJLNJ-XBXARRHUSA-M
MW188.16 g/mol
LogP0.75
Rot. Bonds2

About 3-[(E)-2-carboxy-2-cyanoethenyl]phenolate

3-[(E)-2-carboxy-2-cyanoethenyl]phenolate (PubChem CID 54694255) has the molecular formula C10H6NO3- and a molecular weight of 188.16 g/mol. Its IUPAC name is 3-[(E)-2-carboxy-2-cyanoethenyl]phenolate.

Molecular Properties

Compound Name3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
PubChem CID54694255
Molecular FormulaC10H6NO3-
Molecular Weight188.16 g/mol
Exact Mass188.04
IUPAC Name3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
SMILESN#C/C(=C\c1cccc([O-])c1)C(=O)O
InChIInChI=1S/C10H7NO3/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7/h1-5,12H,(H,13,14)/p-1/b8-4+
InChIKeyHPLNTJVXWMJLNJ-XBXARRHUSA-M
XLogP0.75
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propoxyphenyl)prop-2-enoic acid
CID 20985500
2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685540
2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984275
3-[3-(2-carboxy-2-cyanoethenyl)-5-methylphenyl]-2-cyanoprop-2-enoic acid
CID 123552217
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid;3-hydroxy-4-nitrobenzoic acid
CID 158501700
2-cyano-3-(2,5-dihydroxyphenyl)prop-2-enoic acid;2-[(3-hydroxyphenyl)methylidene]propanedinitrile
CID 158719602
(E)-2-cyano-3-[3-(N-pyren-1-ylanilino)phenyl]prop-2-enoic acid
CID 139256339
2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 20986608
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-carboxy-2-cyanoethenyl]phenolate?
The IUPAC name of 3-[(E)-2-carboxy-2-cyanoethenyl]phenolate (CID 54694255) is 3-[(E)-2-carboxy-2-cyanoethenyl]phenolate.
What is the SMILES notation for 3-[(E)-2-carboxy-2-cyanoethenyl]phenolate?
The canonical SMILES for 3-[(E)-2-carboxy-2-cyanoethenyl]phenolate is N#C/C(=C\c1cccc([O-])c1)C(=O)O.
What is the InChIKey of 3-[(E)-2-carboxy-2-cyanoethenyl]phenolate?
The InChIKey is HPLNTJVXWMJLNJ-XBXARRHUSA-M. The full InChI is InChI=1S/C10H7NO3/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7/h1-5,12H,(H,13,14)/p-1/b8-4+.
What are the key properties of 3-[(E)-2-carboxy-2-cyanoethenyl]phenolate?
3-[(E)-2-carboxy-2-cyanoethenyl]phenolate has a molecular weight of 188.16 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-carboxy-2-cyanoethenyl]phenolate is sourced from PubChem (CID 54694255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).