(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid

C13H8N2O4 — CID 134122496

IUPAC(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid
SMILESN#C/C(C(=O)O)=C(\N)c1cc2ccccc2oc1=O
InChIInChI=1S/C13H8N2O4/c14-6-9(12(16)17)11(15)8-5-7-3-1-2-4-10(7)19-13(8)18/h1-5H,15H2,(H,16,17)/b11-9+
InChIKeySIKXZYQTFWNBHH-PKNBQFBNSA-N
MW256.22 g/mol
LogP1.07
Rot. Bonds2

About (E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid

(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid (PubChem CID 134122496) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is (E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid
PubChem CID134122496
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Name(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid
SMILESN#C/C(C(=O)O)=C(\N)c1cc2ccccc2oc1=O
InChIInChI=1S/C13H8N2O4/c14-6-9(12(16)17)11(15)8-5-7-3-1-2-4-10(7)19-13(8)18/h1-5H,15H2,(H,16,17)/b11-9+
InChIKeySIKXZYQTFWNBHH-PKNBQFBNSA-N
XLogP1.07
TPSA117.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxochromene-3-carboxylic acid
CID 161011590
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
N-carbamoyl-2-oxochromene-3-carboxamide
CID 849924
4-(2-oxochromene-3-carbonyl)benzonitrile
CID 12777069
2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737660
ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate
CID 6083342
[(2-oxochromene-3-carbonyl)amino]thiourea
CID 14494824
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
3-[(2S,3R)-3-phenyloxirane-2-carbonyl]chromen-2-one
CID 11231641
(2-carbamoylphenyl)-[1-(2-oxochromen-3-yl)ethylidene]azanium iodide
CID 135027915
acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium
CID 4583813
(Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135760729

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid (CID 134122496) is (E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid is N#C/C(C(=O)O)=C(\N)c1cc2ccccc2oc1=O.
What is the InChIKey of (E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid?
The InChIKey is SIKXZYQTFWNBHH-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H8N2O4/c14-6-9(12(16)17)11(15)8-5-7-3-1-2-4-10(7)19-13(8)18/h1-5H,15H2,(H,16,17)/b11-9+.
What are the key properties of (E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid?
(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid is sourced from PubChem (CID 134122496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).