2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate

C12H13ClN2O3 — CID 103970635

IUPAC2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate
SMILESN#Cc1cccc(NC(=O)OCCOCCCl)c1
InChIInChI=1S/C12H13ClN2O3/c13-4-5-17-6-7-18-12(16)15-11-3-1-2-10(8-11)9-14/h1-3,8H,4-7H2,(H,15,16)
InChIKeyMJTWSPRYCSADME-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.36
Rot. Bonds6

About 2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate

2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate (PubChem CID 103970635) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate.

Molecular Properties

Compound Name2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate
PubChem CID103970635
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate
SMILESN#Cc1cccc(NC(=O)OCCOCCCl)c1
InChIInChI=1S/C12H13ClN2O3/c13-4-5-17-6-7-18-12(16)15-11-3-1-2-10(8-11)9-14/h1-3,8H,4-7H2,(H,15,16)
InChIKeyMJTWSPRYCSADME-UHFFFAOYSA-N
XLogP2.36
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945
N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide
CID 114242732
N-(3-cyanophenyl)-4-(2-cyclopropylethoxy)butanamide
CID 106201586
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
2-(4-bromophenyl)-N-(3-cyanophenyl)acetamide
CID 2124999

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate?
The IUPAC name of 2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate (CID 103970635) is 2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate.
What is the SMILES notation for 2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate?
The canonical SMILES for 2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate is N#Cc1cccc(NC(=O)OCCOCCCl)c1.
What is the InChIKey of 2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate?
The InChIKey is MJTWSPRYCSADME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-4-5-17-6-7-18-12(16)15-11-3-1-2-10(8-11)9-14/h1-3,8H,4-7H2,(H,15,16).
What are the key properties of 2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate?
2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate has a molecular weight of 268.70 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)ethyl N-(3-cyanophenyl)carbamate is sourced from PubChem (CID 103970635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).