1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea

C12H15BrN2O — CID 59355774

IUPAC1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea
SMILESO=C(NCCBr)NC1CCc2ccccc21
InChIInChI=1S/C12H15BrN2O/c13-7-8-14-12(16)15-11-6-5-9-3-1-2-4-10(9)11/h1-4,11H,5-8H2,(H2,14,15,16)
InChIKeyZIQFCLUKVYTFNH-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.37
Rot. Bonds3

About 1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea

1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea (PubChem CID 59355774) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea
PubChem CID59355774
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea
SMILESO=C(NCCBr)NC1CCc2ccccc21
InChIInChI=1S/C12H15BrN2O/c13-7-8-14-12(16)15-11-6-5-9-3-1-2-4-10(9)11/h1-4,11H,5-8H2,(H2,14,15,16)
InChIKeyZIQFCLUKVYTFNH-UHFFFAOYSA-N
XLogP2.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-(2-fluoroethyl)urea
CID 24983548
1-(2-hydroxyethyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 21393473
1-(2,3-dihydro-1H-inden-1-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936507
1-(2,3-dihydro-1H-inden-1-yl)-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111337898
(2S)-2-amino-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 70945803
1-(2,3-dihydro-1H-inden-1-yl)-3-(furan-2-ylmethyl)urea
CID 47127905
1-(2,3-dihydro-1H-inden-1-yl)-3-(naphthalen-1-ylmethyl)urea
CID 57264395
1-cyclobutyl-3-(2,3-dihydro-1H-inden-1-yl)urea
CID 113233184
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 94046810
methyl (2S)-2-amino-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 157035640
3-amino-2,6-dichloro-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]ethyl]benzamide
CID 167266234
1-(4-methylpentyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 42954663

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea?
The IUPAC name of 1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea (CID 59355774) is 1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea.
What is the SMILES notation for 1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea?
The canonical SMILES for 1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea is O=C(NCCBr)NC1CCc2ccccc21.
What is the InChIKey of 1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea?
The InChIKey is ZIQFCLUKVYTFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c13-7-8-14-12(16)15-11-6-5-9-3-1-2-4-10(9)11/h1-4,11H,5-8H2,(H2,14,15,16).
What are the key properties of 1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea?
1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea has a molecular weight of 283.17 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-(2,3-dihydro-1H-inden-1-yl)urea is sourced from PubChem (CID 59355774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).