1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid

C12H11Cl2NO2 — CID 88763619

IUPAC1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid
SMILESC#CCCC(Cl)N(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H11Cl2NO2/c1-2-3-7-11(14)15(12(16)17)10-6-4-5-9(13)8-10/h1,4-6,8,11H,3,7H2,(H,16,17)
InChIKeyLIYOKDMZJUBFES-UHFFFAOYSA-N
MW272.13 g/mol
LogP3.80
Rot. Bonds4

About 1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid

1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid (PubChem CID 88763619) has the molecular formula C12H11Cl2NO2 and a molecular weight of 272.13 g/mol. Its IUPAC name is 1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid.

Molecular Properties

Compound Name1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid
PubChem CID88763619
Molecular FormulaC12H11Cl2NO2
Molecular Weight272.13 g/mol
Exact Mass271.02
IUPAC Name1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid
SMILESC#CCCC(Cl)N(C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C12H11Cl2NO2/c1-2-3-7-11(14)15(12(16)17)10-6-4-5-9(13)8-10/h1,4-6,8,11H,3,7H2,(H,16,17)
InChIKeyLIYOKDMZJUBFES-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid?
The IUPAC name of 1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid (CID 88763619) is 1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid.
What is the SMILES notation for 1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid?
The canonical SMILES for 1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid is C#CCCC(Cl)N(C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid?
The InChIKey is LIYOKDMZJUBFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO2/c1-2-3-7-11(14)15(12(16)17)10-6-4-5-9(13)8-10/h1,4-6,8,11H,3,7H2,(H,16,17).
What are the key properties of 1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid?
1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid has a molecular weight of 272.13 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropent-4-ynyl-(3-chlorophenyl)carbamic acid is sourced from PubChem (CID 88763619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).