1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea

C13H12Br2N2O — CID 3025304

IUPAC1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea
SMILESO=C(NCCBr)Nc1cc2ccccc2cc1Br
InChIInChI=1S/C13H12Br2N2O/c14-5-6-16-13(18)17-12-8-10-4-2-1-3-9(10)7-11(12)15/h1-4,7-8H,5-6H2,(H2,16,17,18)
InChIKeyKKRWNOZAVONGKE-UHFFFAOYSA-N
MW372.06 g/mol
LogP4.12
Rot. Bonds3

About 1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea

1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea (PubChem CID 3025304) has the molecular formula C13H12Br2N2O and a molecular weight of 372.06 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea
PubChem CID3025304
Molecular FormulaC13H12Br2N2O
Molecular Weight372.06 g/mol
Exact Mass369.93
IUPAC Name1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea
SMILESO=C(NCCBr)Nc1cc2ccccc2cc1Br
InChIInChI=1S/C13H12Br2N2O/c14-5-6-16-13(18)17-12-8-10-4-2-1-3-9(10)7-11(12)15/h1-4,7-8H,5-6H2,(H2,16,17,18)
InChIKeyKKRWNOZAVONGKE-UHFFFAOYSA-N
XLogP4.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.06
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea?
The IUPAC name of 1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea (CID 3025304) is 1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea.
What is the SMILES notation for 1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea?
The canonical SMILES for 1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea is O=C(NCCBr)Nc1cc2ccccc2cc1Br.
What is the InChIKey of 1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea?
The InChIKey is KKRWNOZAVONGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O/c14-5-6-16-13(18)17-12-8-10-4-2-1-3-9(10)7-11(12)15/h1-4,7-8H,5-6H2,(H2,16,17,18).
What are the key properties of 1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea?
1-(2-bromoethyl)-3-(3-bromonaphthalen-2-yl)urea has a molecular weight of 372.06 g/mol, XLogP of 4.12, 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-(3-bromonaphthalen-2-yl)urea is sourced from PubChem (CID 3025304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).