N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide

C14H14N2O4 — CID 145271180

IUPACN-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide
SMILESC=CC(N)CNC(=O)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C14H14N2O4/c1-2-9(15)7-16-13(18)11-5-8-3-4-10(17)6-12(8)20-14(11)19/h2-6,9,17H,1,7,15H2,(H,16,18)
InChIKeyFJYASVHWSMRSIH-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.74
Rot. Bonds4

About N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide

N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide (PubChem CID 145271180) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide
PubChem CID145271180
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC NameN-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide
SMILESC=CC(N)CNC(=O)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C14H14N2O4/c1-2-9(15)7-16-13(18)11-5-8-3-4-10(17)6-12(8)20-14(11)19/h2-6,9,17H,1,7,15H2,(H,16,18)
InChIKeyFJYASVHWSMRSIH-UHFFFAOYSA-N
XLogP0.74
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide
CID 161031650
7-hydroxy-N-[(3S)-3-(methylamino)-4-oxopentyl]-2-oxochromene-3-carboxamide
CID 146244908
7-hydroxy-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide
CID 23730518
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide
CID 135121493
3-(2-bromoacetyl)-7-hydroxychromen-2-one
CID 6157272
7-hydroxy-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 5413280
7-ethoxy-2-oxo-N-prop-2-enylchromene-3-carboxamide
CID 5262767
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] 2-methylpropanoate
CID 19185670
2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid
CID 87647245
7-hydroxy-2-oxo-N-[1-[(2,3,4,5,6-pentafluorobenzoyl)amino]ethyl]chromene-3-carboxamide
CID 19074029
benzyl 7-hydroxy-2-oxochromene-3-carboxylate
CID 101425420
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 154578174

Frequently Asked Questions

What is the IUPAC name of N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide (CID 145271180) is N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide is C=CC(N)CNC(=O)c1cc2ccc(O)cc2oc1=O.
What is the InChIKey of N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide?
The InChIKey is FJYASVHWSMRSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-9(15)7-16-13(18)11-5-8-3-4-10(17)6-12(8)20-14(11)19/h2-6,9,17H,1,7,15H2,(H,16,18).
What are the key properties of N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide?
N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide has a molecular weight of 274.28 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 145271180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).