(2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate

C10H12ClNO3 — CID 26645

IUPAC(2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate
SMILESCc1cc(Cl)c(OC(=O)NCO)cc1C
InChIInChI=1S/C10H12ClNO3/c1-6-3-8(11)9(4-7(6)2)15-10(14)12-5-13/h3-4,13H,5H2,1-2H3,(H,12,14)
InChIKeyGVRRJRCKWLTTPL-UHFFFAOYSA-N
MW229.66 g/mol
LogP2.00
Rot. Bonds2

About (2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate

(2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate (PubChem CID 26645) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is (2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate.

Molecular Properties

Compound Name(2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate
PubChem CID26645
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name(2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate
SMILESCc1cc(Cl)c(OC(=O)NCO)cc1C
InChIInChI=1S/C10H12ClNO3/c1-6-3-8(11)9(4-7(6)2)15-10(14)12-5-13/h3-4,13H,5H2,1-2H3,(H,12,14)
InChIKeyGVRRJRCKWLTTPL-UHFFFAOYSA-N
XLogP2.00
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate?
The IUPAC name of (2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate (CID 26645) is (2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate.
What is the SMILES notation for (2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate?
The canonical SMILES for (2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate is Cc1cc(Cl)c(OC(=O)NCO)cc1C.
What is the InChIKey of (2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate?
The InChIKey is GVRRJRCKWLTTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-6-3-8(11)9(4-7(6)2)15-10(14)12-5-13/h3-4,13H,5H2,1-2H3,(H,12,14).
What are the key properties of (2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate?
(2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate has a molecular weight of 229.66 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-dimethylphenyl) N-(hydroxymethyl)carbamate is sourced from PubChem (CID 26645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).