benzyl N,N-bis(2-chloroethyl)carbamate

C12H15Cl2NO2 — CID 12553191

IUPACbenzyl N,N-bis(2-chloroethyl)carbamate
SMILESO=C(OCc1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C12H15Cl2NO2/c13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyOBBMVFKOKGRDGS-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.10
Rot. Bonds6

About benzyl N,N-bis(2-chloroethyl)carbamate

benzyl N,N-bis(2-chloroethyl)carbamate (PubChem CID 12553191) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is benzyl N,N-bis(2-chloroethyl)carbamate.

Molecular Properties

Compound Namebenzyl N,N-bis(2-chloroethyl)carbamate
PubChem CID12553191
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Namebenzyl N,N-bis(2-chloroethyl)carbamate
SMILESO=C(OCc1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C12H15Cl2NO2/c13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyOBBMVFKOKGRDGS-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.10
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

Benzyl dimethylcarbamate
CID 12963450
Benzyl 3-pyrroline-1-carboxylate
CID 643471
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CID 11074472
Benzyl 5,6-dihydropyridine-1(2H)-carboxylate
CID 11458613
Benzyl 3,4-dihydropyridine-1(2H)-carboxylate
CID 15637681
Benzyl 2-(chloromethyl)piperidine-1-carboxylate
CID 54595440
Benzyl N-methyl-N-(2-oxoethyl)carbamate
CID 12010768
N-Cbz-N-methyl-2-aminoethanol
CID 13279869
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
Benzyl 3-iodoazetidine-1-carboxylate
CID 16244498
N-Cbz-N,N-bis(2-bromoethyl)amine
CID 18930981
Benzyl azetidine-1-carboxylate
CID 57241450

Frequently Asked Questions

What is the IUPAC name of benzyl N,N-bis(2-chloroethyl)carbamate?
The IUPAC name of benzyl N,N-bis(2-chloroethyl)carbamate (CID 12553191) is benzyl N,N-bis(2-chloroethyl)carbamate.
What is the SMILES notation for benzyl N,N-bis(2-chloroethyl)carbamate?
The canonical SMILES for benzyl N,N-bis(2-chloroethyl)carbamate is O=C(OCc1ccccc1)N(CCCl)CCCl.
What is the InChIKey of benzyl N,N-bis(2-chloroethyl)carbamate?
The InChIKey is OBBMVFKOKGRDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c13-6-8-15(9-7-14)12(16)17-10-11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of benzyl N,N-bis(2-chloroethyl)carbamate?
benzyl N,N-bis(2-chloroethyl)carbamate has a molecular weight of 276.16 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N,N-bis(2-chloroethyl)carbamate is sourced from PubChem (CID 12553191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).