(4-chlorophenyl)-(3-chloropropyl)carbamic acid

C10H11Cl2NO2 — CID 68525676

IUPAC(4-chlorophenyl)-(3-chloropropyl)carbamic acid
SMILESO=C(O)N(CCCCl)c1ccc(Cl)cc1
InChIInChI=1S/C10H11Cl2NO2/c11-6-1-7-13(10(14)15)9-4-2-8(12)3-5-9/h2-5H,1,6-7H2,(H,14,15)
InChIKeyKAKHXSNXJLCJFB-UHFFFAOYSA-N
MW248.11 g/mol
LogP3.45
Rot. Bonds4

About (4-chlorophenyl)-(3-chloropropyl)carbamic acid

(4-chlorophenyl)-(3-chloropropyl)carbamic acid (PubChem CID 68525676) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is (4-chlorophenyl)-(3-chloropropyl)carbamic acid.

Molecular Properties

Compound Name(4-chlorophenyl)-(3-chloropropyl)carbamic acid
PubChem CID68525676
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC Name(4-chlorophenyl)-(3-chloropropyl)carbamic acid
SMILESO=C(O)N(CCCCl)c1ccc(Cl)cc1
InChIInChI=1S/C10H11Cl2NO2/c11-6-1-7-13(10(14)15)9-4-2-8(12)3-5-9/h2-5H,1,6-7H2,(H,14,15)
InChIKeyKAKHXSNXJLCJFB-UHFFFAOYSA-N
XLogP3.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(3-chloropropyl)carbamic acid?
The IUPAC name of (4-chlorophenyl)-(3-chloropropyl)carbamic acid (CID 68525676) is (4-chlorophenyl)-(3-chloropropyl)carbamic acid.
What is the SMILES notation for (4-chlorophenyl)-(3-chloropropyl)carbamic acid?
The canonical SMILES for (4-chlorophenyl)-(3-chloropropyl)carbamic acid is O=C(O)N(CCCCl)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-(3-chloropropyl)carbamic acid?
The InChIKey is KAKHXSNXJLCJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c11-6-1-7-13(10(14)15)9-4-2-8(12)3-5-9/h2-5H,1,6-7H2,(H,14,15).
What are the key properties of (4-chlorophenyl)-(3-chloropropyl)carbamic acid?
(4-chlorophenyl)-(3-chloropropyl)carbamic acid has a molecular weight of 248.11 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(3-chloropropyl)carbamic acid is sourced from PubChem (CID 68525676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).