[3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid

C9H9Cl2NO2 — CID 69079000

IUPAC[3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(CCl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO2/c1-12(9(13)14)7-3-2-6(5-10)8(11)4-7/h2-4H,5H2,1H3,(H,13,14)
InChIKeyMBVTZOVNJXMQBD-UHFFFAOYSA-N
MW234.08 g/mol
LogP3.19
Rot. Bonds2

About [3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid

[3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid (PubChem CID 69079000) has the molecular formula C9H9Cl2NO2 and a molecular weight of 234.08 g/mol. Its IUPAC name is [3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid
PubChem CID69079000
Molecular FormulaC9H9Cl2NO2
Molecular Weight234.08 g/mol
Exact Mass233.00
IUPAC Name[3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(CCl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO2/c1-12(9(13)14)7-3-2-6(5-10)8(11)4-7/h2-4H,5H2,1H3,(H,13,14)
InChIKeyMBVTZOVNJXMQBD-UHFFFAOYSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 53.19
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 [3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid?
The IUPAC name of [3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid (CID 69079000) is [3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid.
What is the SMILES notation for [3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid?
The canonical SMILES for [3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(CCl)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid?
The InChIKey is MBVTZOVNJXMQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO2/c1-12(9(13)14)7-3-2-6(5-10)8(11)4-7/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of [3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid?
[3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid has a molecular weight of 234.08 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid is sourced from PubChem (CID 69079000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).