[1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea

C12H11N3O4 — CID 135444488

IUPAC[1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
SMILESCC(=NNC(N)=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C12H11N3O4/c1-6(14-15-12(13)18)9-10(16)7-4-2-3-5-8(7)19-11(9)17/h2-5,16H,1H3,(H3,13,15,18)
InChIKeySAAMFMGPFGYKLP-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.89
Rot. Bonds2

About [1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea

[1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea (PubChem CID 135444488) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is [1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea.

Molecular Properties

Compound Name[1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
PubChem CID135444488
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name[1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
SMILESCC(=NNC(N)=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C12H11N3O4/c1-6(14-15-12(13)18)9-10(16)7-4-2-3-5-8(7)19-11(9)17/h2-5,16H,1H3,(H3,13,15,18)
InChIKeySAAMFMGPFGYKLP-UHFFFAOYSA-N
XLogP0.89
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea
CID 136884261
N-[(E)-1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]thiophene-2-carboxamide
CID 139080929
[(E)-1-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)ethylideneamino]urea
CID 135482677
4-hydroxy-3-[C-methyl-N-(2-methylphenyl)carbonimidoyl]chromen-2-one
CID 137225288
[1-(3-ethyl-1-benzofuran-2-yl)ethylideneamino]urea
CID 73010672
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
4-hydroxy-3-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]chromen-2-one
CID 162651588
3-[N-(3,4-dichlorophenyl)-C-methylcarbonimidoyl]-4-hydroxychromen-2-one
CID 146020943
4-hydroxy-3-[N-(4-hydroxy-2,2-dimethylbutyl)-C-methylcarbonimidoyl]chromen-2-one
CID 171804318
4-hydroxy-3-(4-methylpent-4-enoyl)chromen-2-one
CID 153315843
4-hydroxy-3-[N-(4-hydroxy-3-methoxyphenyl)-C-methylcarbonimidoyl]chromen-2-one
CID 171392814
4-hydroxy-3-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]chromen-2-one
CID 146020961

Frequently Asked Questions

What is the IUPAC name of [1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea?
The IUPAC name of [1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea (CID 135444488) is [1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea.
What is the SMILES notation for [1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea?
The canonical SMILES for [1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea is CC(=NNC(N)=O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of [1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea?
The InChIKey is SAAMFMGPFGYKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-6(14-15-12(13)18)9-10(16)7-4-2-3-5-8(7)19-11(9)17/h2-5,16H,1H3,(H3,13,15,18).
What are the key properties of [1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea?
[1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea has a molecular weight of 261.24 g/mol, XLogP of 0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-hydroxy-2-oxochromen-3-yl)ethylideneamino]urea is sourced from PubChem (CID 135444488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).