1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea

C12H15BrN2O3 — CID 47375927

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C12H15BrN2O3/c1-4-5-14-12(16)15-9-7-11(18-3)10(17-2)6-8(9)13/h4,6-7H,1,5H2,2-3H3,(H2,14,15,16)
InChIKeyGDDARGCQXZIVQT-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.77
Rot. Bonds5

About 1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea

1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea (PubChem CID 47375927) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea
PubChem CID47375927
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C12H15BrN2O3/c1-4-5-14-12(16)15-9-7-11(18-3)10(17-2)6-8(9)13/h4,6-7H,1,5H2,2-3H3,(H2,14,15,16)
InChIKeyGDDARGCQXZIVQT-UHFFFAOYSA-N
XLogP2.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-prop-2-enylurea
CID 17277594
2-(2-bromo-4,5-dimethoxyphenyl)-N-prop-2-enylacetamide
CID 9207575
4-methoxy-3-(prop-2-enylcarbamoylamino)benzoic acid
CID 63742260
1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 103412409
1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea
CID 60569611
1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(diethylamino)-4-methylpentyl]urea
CID 60569752
3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyethyl)-1-methylurea
CID 47376181
2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid
CID 103416262
2-amino-N-(2-bromo-4,5-dimethoxyphenyl)pentanamide;hydrochloride
CID 119301241
1-(3-bromo-5-methylphenyl)-3-prop-2-enylurea
CID 84527152
1-(2-ethoxy-4-methylphenyl)-3-prop-2-enylurea
CID 47261966
1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 60569463

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea (CID 47375927) is 1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea is C=CCNC(=O)Nc1cc(OC)c(OC)cc1Br.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea?
The InChIKey is GDDARGCQXZIVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-4-5-14-12(16)15-9-7-11(18-3)10(17-2)6-8(9)13/h4,6-7H,1,5H2,2-3H3,(H2,14,15,16).
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea?
1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea has a molecular weight of 315.17 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-enylurea is sourced from PubChem (CID 47375927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).