1-(2-chlorophenyl)-3-(1-cyanopropyl)urea

C11H12ClN3O — CID 61124405

IUPAC1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
SMILESCCC(C#N)NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H12ClN3O/c1-2-8(7-13)14-11(16)15-10-6-4-3-5-9(10)12/h3-6,8H,2H2,1H3,(H2,14,15,16)
InChIKeyMWBRSOGTPLEVJN-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.76
Rot. Bonds3

About 1-(2-chlorophenyl)-3-(1-cyanopropyl)urea

1-(2-chlorophenyl)-3-(1-cyanopropyl)urea (PubChem CID 61124405) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(1-cyanopropyl)urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
PubChem CID61124405
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
SMILESCCC(C#N)NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C11H12ClN3O/c1-2-8(7-13)14-11(16)15-10-6-4-3-5-9(10)12/h3-6,8H,2H2,1H3,(H2,14,15,16)
InChIKeyMWBRSOGTPLEVJN-UHFFFAOYSA-N
XLogP2.76
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)-3-pentan-3-ylurea
CID 47103627
2-(2-chloroanilino)-N-[(1R)-1-cyanopropyl]acetamide
CID 94796731
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
2-chloro-N-(1-cyanopropyl)-6-fluorobenzamide
CID 61119070
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
1-(2-chlorophenyl)-3-(4-hydroxypentan-2-yl)urea
CID 113376614
1-(2-cyanophenyl)-3-pentan-3-ylurea
CID 108888228
1-(1-cyanopropyl)-3-(3-fluorophenyl)urea
CID 61124603
1-(2-chlorophenyl)-3-(5-cyano-2-methylphenyl)urea
CID 62105247
1-benzhydryl-3-(2-chlorophenyl)urea
CID 108867386
1-(4-acetylphenyl)-3-(1-cyanopropyl)urea
CID 61340054

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(1-cyanopropyl)urea?
The IUPAC name of 1-(2-chlorophenyl)-3-(1-cyanopropyl)urea (CID 61124405) is 1-(2-chlorophenyl)-3-(1-cyanopropyl)urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(1-cyanopropyl)urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(1-cyanopropyl)urea is CCC(C#N)NC(=O)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(1-cyanopropyl)urea?
The InChIKey is MWBRSOGTPLEVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-2-8(7-13)14-11(16)15-10-6-4-3-5-9(10)12/h3-6,8H,2H2,1H3,(H2,14,15,16).
What are the key properties of 1-(2-chlorophenyl)-3-(1-cyanopropyl)urea?
1-(2-chlorophenyl)-3-(1-cyanopropyl)urea has a molecular weight of 237.69 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(1-cyanopropyl)urea is sourced from PubChem (CID 61124405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).