N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide

C14H15NO7 — CID 135121493

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide
SMILESO=C(NC(CO)(CO)CO)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C14H15NO7/c16-5-14(6-17,7-18)15-12(20)10-3-8-1-2-9(19)4-11(8)22-13(10)21/h1-4,16-19H,5-7H2,(H,15,20)
InChIKeyYEVDAJUSOSRZGG-UHFFFAOYSA-N
MW309.27 g/mol
LogP-1.06
Rot. Bonds5

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide (PubChem CID 135121493) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide
PubChem CID135121493
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide
SMILESO=C(NC(CO)(CO)CO)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C14H15NO7/c16-5-14(6-17,7-18)15-12(20)10-3-8-1-2-9(19)4-11(8)22-13(10)21/h1-4,16-19H,5-7H2,(H,15,20)
InChIKeyYEVDAJUSOSRZGG-UHFFFAOYSA-N
XLogP-1.06
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide
CID 23730518
3-(2-bromoacetyl)-7-hydroxychromen-2-one
CID 6157272
7-hydroxy-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 5413280
N-(2-aminobut-3-enyl)-7-hydroxy-2-oxochromene-3-carboxamide
CID 145271180
7-hydroxy-N-[(3S)-3-(methylamino)-4-oxopentyl]-2-oxochromene-3-carboxamide
CID 146244908
7-hydroxy-3-(piperidine-1-carbonyl)chromen-2-one
CID 122206892
7-hydroxy-N-[4-[5-[2-(4-hydroxyphenyl)ethylamino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]-2-oxochromene-3-carboxamide
CID 166082862
3-acetyl-7-hydroxychromen-2-one;7-hydroxy-N-[(2S)-2-(methylamino)-3-oxobutyl]-2-oxochromene-3-carboxamide
CID 161031650
7-hydroxy-3-(2,3,4,5,6-pentafluorobenzoyl)chromen-2-one
CID 19074026
7-hydroxy-2-oxo-N-[1-[(2,3,4,5,6-pentafluorobenzoyl)amino]ethyl]chromene-3-carboxamide
CID 19074029
2-(7-hydroxy-2-oxochromen-3-yl)acetic acid
CID 22167456
7-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 135576755

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide (CID 135121493) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide is O=C(NC(CO)(CO)CO)c1cc2ccc(O)cc2oc1=O.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide?
The InChIKey is YEVDAJUSOSRZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7/c16-5-14(6-17,7-18)15-12(20)10-3-8-1-2-9(19)4-11(8)22-13(10)21/h1-4,16-19H,5-7H2,(H,15,20).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide has a molecular weight of 309.27 g/mol, XLogP of -1.06, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-7-hydroxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 135121493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).