4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

C21H25Cl2NO2 — CID 67576285

IUPAC4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
SMILESC=C1C2CCC(C2)C1(C)C.O=C(Nc1cccc(Cl)c1)OCC#CCCl
InChIInChI=1S/C11H9Cl2NO2.C10H16/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10;1-7-8-4-5-9(6-8)10(7,2)3/h3-5,8H,6-7H2,(H,14,15);8-9H,1,4-6H2,2-3H3
InChIKeyXDGUOTPYNSMPIC-UHFFFAOYSA-N
MW394.34 g/mol
LogP6.13
Rot. Bonds2

About 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane (PubChem CID 67576285) has the molecular formula C21H25Cl2NO2 and a molecular weight of 394.34 g/mol. Its IUPAC name is 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
PubChem CID67576285
Molecular FormulaC21H25Cl2NO2
Molecular Weight394.34 g/mol
Exact Mass393.13
IUPAC Name4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
SMILESC=C1C2CCC(C2)C1(C)C.O=C(Nc1cccc(Cl)c1)OCC#CCCl
InChIInChI=1S/C11H9Cl2NO2.C10H16/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10;1-7-8-4-5-9(6-8)10(7,2)3/h3-5,8H,6-7H2,(H,14,15);8-9H,1,4-6H2,2-3H3
InChIKeyXDGUOTPYNSMPIC-UHFFFAOYSA-N
XLogP6.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.34
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate
CID 68619895
sodium;4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;hydride
CID 173150654
CID 67880858
CID 67880858
3-iodoprop-2-ynyl N-(3-chlorophenyl)carbamate
CID 14229860
cyclohexylmethyl N-(3-chlorophenyl)carbamate
CID 27108719
(1-aminocyclohexyl)methyl N-(3-chlorophenyl)carbamate
CID 79337748
methyl N-(3-chlorophenyl)carbamate
CID 16529
[3-chloro-2,2-bis(chloromethyl)propyl] N-(3-chlorophenyl)carbamate
CID 819742
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
[3-(methylaminomethyl)cyclobutyl] N-(3-chlorophenyl)carbamate
CID 79346589
2-(propylamino)ethyl N-(3-chlorophenyl)carbamate
CID 79337718
2,2-dichloroethenyl N-(3-chlorophenyl)carbamate
CID 14150192

Frequently Asked Questions

What is the IUPAC name of 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
The IUPAC name of 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane (CID 67576285) is 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane.
What is the SMILES notation for 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
The canonical SMILES for 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane is C=C1C2CCC(C2)C1(C)C.O=C(Nc1cccc(Cl)c1)OCC#CCCl.
What is the InChIKey of 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
The InChIKey is XDGUOTPYNSMPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2.C10H16/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10;1-7-8-4-5-9(6-8)10(7,2)3/h3-5,8H,6-7H2,(H,14,15);8-9H,1,4-6H2,2-3H3.
What are the key properties of 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane has a molecular weight of 394.34 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate;2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane is sourced from PubChem (CID 67576285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).