[3-(4-chlorobut-1-ynyl)phenyl]urea

C11H11ClN2O — CID 170468092

IUPAC[3-(4-chlorobut-1-ynyl)phenyl]urea
SMILESNC(=O)Nc1cccc(C#CCCCl)c1
InChIInChI=1S/C11H11ClN2O/c12-7-2-1-4-9-5-3-6-10(8-9)14-11(13)15/h3,5-6,8H,2,7H2,(H3,13,14,15)
InChIKeyUEEAAPCOHLHRHZ-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.16
Rot. Bonds2

About [3-(4-chlorobut-1-ynyl)phenyl]urea

[3-(4-chlorobut-1-ynyl)phenyl]urea (PubChem CID 170468092) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is [3-(4-chlorobut-1-ynyl)phenyl]urea.

Molecular Properties

Compound Name[3-(4-chlorobut-1-ynyl)phenyl]urea
PubChem CID170468092
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name[3-(4-chlorobut-1-ynyl)phenyl]urea
SMILESNC(=O)Nc1cccc(C#CCCCl)c1
InChIInChI=1S/C11H11ClN2O/c12-7-2-1-4-9-5-3-6-10(8-9)14-11(13)15/h3,5-6,8H,2,7H2,(H3,13,14,15)
InChIKeyUEEAAPCOHLHRHZ-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.16
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-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea
CID 60813427
[3-(4-bromobut-1-ynyl)phenyl]thiourea
CID 170466430
1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one
CID 170468037
3-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467711
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
3-chloro-N-[3-(4-hydroxybut-1-ynyl)phenyl]benzamide
CID 60804759
3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile
CID 170468388
N-[3-(4-hydroxybut-1-ynyl)phenyl]butanamide
CID 60804224
methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469816
1-tert-butyl-3-[3-(4-hydroxybut-1-ynyl)phenyl]urea
CID 60814393
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
[3-(chloroamino)phenyl]urea
CID 155328094

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorobut-1-ynyl)phenyl]urea?
The IUPAC name of [3-(4-chlorobut-1-ynyl)phenyl]urea (CID 170468092) is [3-(4-chlorobut-1-ynyl)phenyl]urea.
What is the SMILES notation for [3-(4-chlorobut-1-ynyl)phenyl]urea?
The canonical SMILES for [3-(4-chlorobut-1-ynyl)phenyl]urea is NC(=O)Nc1cccc(C#CCCCl)c1.
What is the InChIKey of [3-(4-chlorobut-1-ynyl)phenyl]urea?
The InChIKey is UEEAAPCOHLHRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c12-7-2-1-4-9-5-3-6-10(8-9)14-11(13)15/h3,5-6,8H,2,7H2,(H3,13,14,15).
What are the key properties of [3-(4-chlorobut-1-ynyl)phenyl]urea?
[3-(4-chlorobut-1-ynyl)phenyl]urea has a molecular weight of 222.67 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorobut-1-ynyl)phenyl]urea is sourced from PubChem (CID 170468092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).