1-(2-chloroethyl)-3-(3-cyanophenyl)urea

C10H10ClN3O — CID 11736224

IUPAC1-(2-chloroethyl)-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCCCl)c1
InChIInChI=1S/C10H10ClN3O/c11-4-5-13-10(15)14-9-3-1-2-8(6-9)7-12/h1-3,6H,4-5H2,(H2,13,14,15)
InChIKeyFSRACBNBALMZQG-UHFFFAOYSA-N
MW223.66 g/mol
LogP1.92
Rot. Bonds3

About 1-(2-chloroethyl)-3-(3-cyanophenyl)urea

1-(2-chloroethyl)-3-(3-cyanophenyl)urea (PubChem CID 11736224) has the molecular formula C10H10ClN3O and a molecular weight of 223.66 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(3-cyanophenyl)urea
PubChem CID11736224
Molecular FormulaC10H10ClN3O
Molecular Weight223.66 g/mol
Exact Mass223.05
IUPAC Name1-(2-chloroethyl)-3-(3-cyanophenyl)urea
SMILESN#Cc1cccc(NC(=O)NCCCl)c1
InChIInChI=1S/C10H10ClN3O/c11-4-5-13-10(15)14-9-3-1-2-8(6-9)7-12/h1-3,6H,4-5H2,(H2,13,14,15)
InChIKeyFSRACBNBALMZQG-UHFFFAOYSA-N
XLogP1.92
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(3-cyanophenyl)-3-(4-oxopentyl)urea
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1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-cyanophenyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
CID 51107741
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 79451080
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
1-[2-(3-bromophenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112971253
1-[(1-aminocyclobutyl)methyl]-3-(3-cyanophenyl)urea
CID 103352667
1-(3-cyanophenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217348
1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068
1-[2-(2-chloro-5-methylphenoxy)ethyl]-3-(3-cyanophenyl)urea
CID 112976946

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(3-cyanophenyl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(3-cyanophenyl)urea (CID 11736224) is 1-(2-chloroethyl)-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(3-cyanophenyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(3-cyanophenyl)urea is N#Cc1cccc(NC(=O)NCCCl)c1.
What is the InChIKey of 1-(2-chloroethyl)-3-(3-cyanophenyl)urea?
The InChIKey is FSRACBNBALMZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O/c11-4-5-13-10(15)14-9-3-1-2-8(6-9)7-12/h1-3,6H,4-5H2,(H2,13,14,15).
What are the key properties of 1-(2-chloroethyl)-3-(3-cyanophenyl)urea?
1-(2-chloroethyl)-3-(3-cyanophenyl)urea has a molecular weight of 223.66 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(3-cyanophenyl)urea is sourced from PubChem (CID 11736224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).