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

C11H8ClN3O3 — CID 6887527

IUPAC[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C11H8ClN3O3/c12-7-1-2-9-8(3-7)10(16)6(5-18-9)4-14-15-11(13)17/h1-5H,(H3,13,15,17)/b14-4+
InChIKeyUILWRAYNVZWATQ-LNKIKWGQSA-N
MW265.66 g/mol
LogP1.45
Rot. Bonds2

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

[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea (PubChem CID 6887527) has the molecular formula C11H8ClN3O3 and a molecular weight of 265.66 g/mol. Its IUPAC name is [(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea
PubChem CID6887527
Molecular FormulaC11H8ClN3O3
Molecular Weight265.66 g/mol
Exact Mass265.03
IUPAC Name[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1coc2ccc(Cl)cc2c1=O
InChIInChI=1S/C11H8ClN3O3/c12-7-1-2-9-8(3-7)10(16)6(5-18-9)4-14-15-11(13)17/h1-5H,(H3,13,15,17)/b14-4+
InChIKeyUILWRAYNVZWATQ-LNKIKWGQSA-N
XLogP1.45
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.66
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide
CID 4585020
[(E)-(6-methoxy-4-oxochromen-3-yl)methylideneamino]urea
CID 6878010
[(Z)-(4-oxochromen-3-yl)methylideneamino]urea
CID 5395362
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]pyridine-4-carboxamide
CID 6256828
3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3278227
N-(3-chloro-2-methylphenyl)-N'-[(6-chloro-4-oxochromen-3-yl)methylideneamino]oxamide
CID 4227337
4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide
CID 17385518
(1-benzofuran-3-ylmethylideneamino)urea
CID 165348441
N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 6166181
3-(6-chloro-4-oxochromen-3-yl)prop-2-enoate
CID 3387838
potassium N-[4-[(6-chloro-4-oxochromen-3-yl)methylideneamino]phenyl]carbamodithioate
CID 23686227
N'-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-N-[2-(cyclohexylcarbamoyl)phenyl]oxamide
CID 4248210

Frequently Asked Questions

What is the IUPAC name of [(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea?
The IUPAC name of [(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea (CID 6887527) is [(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea.
What is the SMILES notation for [(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea?
The canonical SMILES for [(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea is NC(=O)N/N=C/c1coc2ccc(Cl)cc2c1=O.
What is the InChIKey of [(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea?
The InChIKey is UILWRAYNVZWATQ-LNKIKWGQSA-N. The full InChI is InChI=1S/C11H8ClN3O3/c12-7-1-2-9-8(3-7)10(16)6(5-18-9)4-14-15-11(13)17/h1-5H,(H3,13,15,17)/b14-4+.
What are the key properties of [(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea?
[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea has a molecular weight of 265.66 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea is sourced from PubChem (CID 6887527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).