3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea

C12H15ClN2O2 — CID 117061292

IUPAC3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea
SMILESCC1Cc2cc(NC(=O)N(C)C)cc(Cl)c2O1
InChIInChI=1S/C12H15ClN2O2/c1-7-4-8-5-9(14-12(16)15(2)3)6-10(13)11(8)17-7/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeySDPDMVGMWKGHMQ-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.76
Rot. Bonds1

About 3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea

3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea (PubChem CID 117061292) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea
PubChem CID117061292
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea
SMILESCC1Cc2cc(NC(=O)N(C)C)cc(Cl)c2O1
InChIInChI=1S/C12H15ClN2O2/c1-7-4-8-5-9(14-12(16)15(2)3)6-10(13)11(8)17-7/h5-7H,4H2,1-3H3,(H,14,16)
InChIKeySDPDMVGMWKGHMQ-UHFFFAOYSA-N
XLogP2.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1,1-dimethylurea
CID 117058712
2-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 83898948
3-(3,4-dichlorophenyl)-1,1-dimethylurea;1,1-dimethylurea
CID 175137173
1-[5-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)thiophen-2-yl]ethanone
CID 90196018
3-(3-amino-4-chlorophenyl)-1,1-dimethylurea
CID 79154275
CID 88605382
CID 88605382
(2R)-5-chloro-2-methyl-N-propan-2-yl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 124851061
N-[[(2S)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 99236419
2,6-dimethyl-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ol
CID 115010473
N-(2-amino-2-methylpropyl)-7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 119988501
1-[(3,4-dichlorophenyl)carbamoyl]-1,3,3-trimethylurea
CID 12876090
1-[(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]piperazine;hydrochloride
CID 119961912

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea?
The IUPAC name of 3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea (CID 117061292) is 3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea.
What is the SMILES notation for 3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea?
The canonical SMILES for 3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea is CC1Cc2cc(NC(=O)N(C)C)cc(Cl)c2O1.
What is the InChIKey of 3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea?
The InChIKey is SDPDMVGMWKGHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-7-4-8-5-9(14-12(16)15(2)3)6-10(13)11(8)17-7/h5-7H,4H2,1-3H3,(H,14,16).
What are the key properties of 3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea?
3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea has a molecular weight of 254.72 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,1-dimethylurea is sourced from PubChem (CID 117061292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).