1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea

C11H11ClN2O — CID 57404353

IUPAC1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1cccc(CCl)c1
InChIInChI=1S/C11H11ClN2O/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h1,3-5,7H,6,8H2,(H2,13,14,15)
InChIKeyFVJONZRWJFEMKI-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.18
Rot. Bonds3

About 1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea

1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea (PubChem CID 57404353) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is 1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea
PubChem CID57404353
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1cccc(CCl)c1
InChIInChI=1S/C11H11ClN2O/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h1,3-5,7H,6,8H2,(H2,13,14,15)
InChIKeyFVJONZRWJFEMKI-UHFFFAOYSA-N
XLogP2.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(fluoromethyl)phenyl]-3-prop-2-ynylurea
CID 122467421
1-[3-(chloromethyl)phenyl]-3-methylurea
CID 141126220
N-[3-(chloromethyl)phenyl]cyclopropanecarboxamide
CID 114293194
1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 139954692
N-[3-(chloromethyl)phenyl]-2-(2-methylphenyl)acetamide
CID 113270900
1-(2,3-dichlorophenyl)-3-prop-2-ynylurea
CID 97180602
N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide
CID 114293317
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
N-[3-(chloromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 114293190
N-[3-(chloromethyl)phenyl]cyclooctanecarboxamide
CID 114293358
N-[3-(chloromethyl)phenyl]-2-(3-chlorophenyl)acetamide
CID 113270904
3-acetamido-N-prop-2-ynylbenzamide
CID 30601137

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea?
The IUPAC name of 1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea (CID 57404353) is 1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea.
What is the SMILES notation for 1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea?
The canonical SMILES for 1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea is C#CCNC(=O)Nc1cccc(CCl)c1.
What is the InChIKey of 1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea?
The InChIKey is FVJONZRWJFEMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h1,3-5,7H,6,8H2,(H2,13,14,15).
What are the key properties of 1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea?
1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea has a molecular weight of 222.67 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)phenyl]-3-prop-2-ynylurea is sourced from PubChem (CID 57404353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).