[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea

C12H11N3O4 — CID 6878010

IUPAC[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea
SMILESCOc1ccc2occ(/C=N/NC(N)=O)c(=O)c2c1
InChIInChI=1S/C12H11N3O4/c1-18-8-2-3-10-9(4-8)11(16)7(6-19-10)5-14-15-12(13)17/h2-6H,1H3,(H3,13,15,17)/b14-5+
InChIKeyQYJCARBLUOAXAP-LHHJGKSTSA-N
MW261.24 g/mol
LogP0.80
Rot. Bonds3

About [(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea

[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea (PubChem CID 6878010) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is [(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea
PubChem CID6878010
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea
SMILESCOc1ccc2occ(/C=N/NC(N)=O)c(=O)c2c1
InChIInChI=1S/C12H11N3O4/c1-18-8-2-3-10-9(4-8)11(16)7(6-19-10)5-14-15-12(13)17/h2-6H,1H3,(H3,13,15,17)/b14-5+
InChIKeyQYJCARBLUOAXAP-LHHJGKSTSA-N
XLogP0.80
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea
CID 6887527
3-hydroxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide
CID 155490492
3,4,5-trimethoxy-N-[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]benzamide;hydrate
CID 139086784
[(7-methoxy-4-oxochromen-3-yl)methylideneamino]thiourea
CID 936348
methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate
CID 177382504
[(Z)-(4-oxochromen-3-yl)methylideneamino]urea
CID 5395362
N-(4-methoxyphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]oxamide
CID 51060763
(1-benzofuran-3-ylmethylideneamino)urea
CID 165348441
4-methyl-N-[(Z)-(6-methyl-4-oxochromen-3-yl)methylideneamino]thiadiazole-5-carboxamide
CID 44724851
4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide
CID 17385518
3,5-dihydroxy-N-[(Z)-(6-methyl-4-oxochromen-3-yl)methylideneamino]benzamide
CID 6011150
5-methoxy-1-benzofuran-3-carbaldehyde
CID 25131833

Frequently Asked Questions

What is the IUPAC name of [(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea?
The IUPAC name of [(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea (CID 6878010) is [(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea.
What is the SMILES notation for [(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea?
The canonical SMILES for [(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea is COc1ccc2occ(/C=N/NC(N)=O)c(=O)c2c1.
What is the InChIKey of [(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea?
The InChIKey is QYJCARBLUOAXAP-LHHJGKSTSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-18-8-2-3-10-9(4-8)11(16)7(6-19-10)5-14-15-12(13)17/h2-6H,1H3,(H3,13,15,17)/b14-5+.
What are the key properties of [(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea?
[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea has a molecular weight of 261.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea is sourced from PubChem (CID 6878010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).