CID 171722752

C9H11Cl2NO2 — CID 171722752

IUPAC—
SMILES[CH]C([CH])([CH])OC(=O)N(CCCl)CCCl
InChIInChI=1S/C9H11Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h1-3H,4-7H2
InChIKeyKCKZEQYFBPYCTB-UHFFFAOYSA-N
MW236.10 g/mol
LogP1.77
Rot. Bonds5

About CID 171722752

CID 171722752 (PubChem CID 171722752) has the molecular formula C9H11Cl2NO2 and a molecular weight of 236.10 g/mol.

Molecular Properties

Compound NameCID 171722752
PubChem CID171722752
Molecular FormulaC9H11Cl2NO2
Molecular Weight236.10 g/mol
Exact Mass235.02
IUPAC Name—
SMILES[CH]C([CH])([CH])OC(=O)N(CCCl)CCCl
InChIInChI=1S/C9H11Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h1-3H,4-7H2
InChIKeyKCKZEQYFBPYCTB-UHFFFAOYSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-BOC-N,N-Bis(2-chloroethyl)amine
CID 11230235
tert-Butyl N-(2-chloroethyl)-N-methylcarbamate
CID 59840485
propyl N,N-bis(2-chloroethyl)carbamate
CID 134854566
tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride
CID 139250494
tert-butyl N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 107492151
tert-butyl N-(2-chloroethyl)-N-propylcarbamate
CID 23067679
tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate
CID 58913381
tert-butyl N-(2-chloropropyl)-N-methylcarbamate
CID 85772849
tert-butyl N-(2-chloroethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118265774
Tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate
CID 123163681
Tert-butyl (2-((2-chloroethyl)(methyl)amino)ethyl)(methyl)carbamate
CID 134583001
tert-butyl N-(2-chloroethyl)-N-(2-iodoethyl)carbamate
CID 139512158

Frequently Asked Questions

What is the IUPAC name of CID 171722752?
The IUPAC name of CID 171722752 (CID 171722752) is not available.
What is the SMILES notation for CID 171722752?
The canonical SMILES for CID 171722752 is [CH]C([CH])([CH])OC(=O)N(CCCl)CCCl.
What is the InChIKey of CID 171722752?
The InChIKey is KCKZEQYFBPYCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2NO2/c1-9(2,3)14-8(13)12(6-4-10)7-5-11/h1-3H,4-7H2.
What are the key properties of CID 171722752?
CID 171722752 has a molecular weight of 236.10 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171722752 is sourced from PubChem (CID 171722752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).