(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid

C10H8N2O2 — CID 66601927

IUPAC(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
SMILESN#C/C(C(=O)O)=C(\N)c1ccccc1
InChIInChI=1S/C10H8N2O2/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h1-5H,12H2,(H,13,14)/b9-8+
InChIKeyMQTJFBGZJVKRDO-CMDGGOBGSA-N
MW188.19 g/mol
LogP0.96
Rot. Bonds2

About (E)-3-amino-2-cyano-3-phenylprop-2-enoic acid

(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid (PubChem CID 66601927) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is (E)-3-amino-2-cyano-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
PubChem CID66601927
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
SMILESN#C/C(C(=O)O)=C(\N)c1ccccc1
InChIInChI=1S/C10H8N2O2/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h1-5H,12H2,(H,13,14)/b9-8+
InChIKeyMQTJFBGZJVKRDO-CMDGGOBGSA-N
XLogP0.96
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
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

(Z)-3-amino-2-cyano-4-oxo-4-phenylbut-2-enoic acid
CID 87956362
(Z)-3-amino-2-cyano-3-phenylprop-2-enethioamide
CID 14453737
(2E)-2-[amino(phenyl)methylidene]-3-phenylbut-3-enenitrile
CID 11218830
3-amino-2-benzoyl-3-(4-chlorophenyl)prop-2-enenitrile
CID 131844104
(Z)-3-amino-2-cyano-3-(2-ethylphenyl)prop-2-enoic acid;ethyl (Z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 175832944
propyl 3-amino-2-cyano-3-phenylprop-2-enoate
CID 141484853
methyl (Z)-3-amino-2-cyano-3-phenylprop-2-enedithioate
CID 12551801
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
CID 173081098
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid
CID 134122496
2-cyano-5-(dimethylamino)-3-phenylpenta-2,4-dienamide
CID 617813
(2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile
CID 134988554

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-cyano-3-phenylprop-2-enoic acid?
The IUPAC name of (E)-3-amino-2-cyano-3-phenylprop-2-enoic acid (CID 66601927) is (E)-3-amino-2-cyano-3-phenylprop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-cyano-3-phenylprop-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-cyano-3-phenylprop-2-enoic acid is N#C/C(C(=O)O)=C(\N)c1ccccc1.
What is the InChIKey of (E)-3-amino-2-cyano-3-phenylprop-2-enoic acid?
The InChIKey is MQTJFBGZJVKRDO-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H8N2O2/c11-6-8(10(13)14)9(12)7-4-2-1-3-5-7/h1-5H,12H2,(H,13,14)/b9-8+.
What are the key properties of (E)-3-amino-2-cyano-3-phenylprop-2-enoic acid?
(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid has a molecular weight of 188.19 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-cyano-3-phenylprop-2-enoic acid is sourced from PubChem (CID 66601927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).