[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea

C11H13N3O4 — CID 168532816

IUPAC[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea
SMILESCOc1cc2c(cc1C=NNC(N)=O)OCCO2
InChIInChI=1S/C11H13N3O4/c1-16-8-5-10-9(17-2-3-18-10)4-7(8)6-13-14-11(12)15/h4-6H,2-3H2,1H3,(H3,12,14,15)
InChIKeyOEGDTILVFARUBE-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.47
Rot. Bonds3

About [(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea

[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea (PubChem CID 168532816) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is [(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea
PubChem CID168532816
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea
SMILESCOc1cc2c(cc1C=NNC(N)=O)OCCO2
InChIInChI=1S/C11H13N3O4/c1-16-8-5-10-9(17-2-3-18-10)4-7(8)6-13-14-11(12)15/h4-6H,2-3H2,1H3,(H3,12,14,15)
InChIKeyOEGDTILVFARUBE-UHFFFAOYSA-N
XLogP0.47
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.47
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

[(Z)-(4,5-dimethoxy-2-methylphenyl)methylideneamino]urea
CID 124643941
4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126075233
2-methoxy-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126109428
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126109970
[(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]urea
CID 5092533
[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]urea
CID 135679545
2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126058894
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
[2-[(carbamoylhydrazinylidene)methyl]-6-methoxyphenyl]oxidanium;palladium(2+);hydroxide
CID 50911188
N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 126111152
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586

Frequently Asked Questions

What is the IUPAC name of [(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea?
The IUPAC name of [(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea (CID 168532816) is [(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea.
What is the SMILES notation for [(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea?
The canonical SMILES for [(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea is COc1cc2c(cc1C=NNC(N)=O)OCCO2.
What is the InChIKey of [(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea?
The InChIKey is OEGDTILVFARUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-16-8-5-10-9(17-2-3-18-10)4-7(8)6-13-14-11(12)15/h4-6H,2-3H2,1H3,(H3,12,14,15).
What are the key properties of [(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea?
[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea has a molecular weight of 251.24 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]urea is sourced from PubChem (CID 168532816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).