[(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate

C12H18ClN3O3 — CID 173407109

IUPAC[(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate
SMILESCN(C(=O)CCl)C(=O)ON=CCC(C)(C)CCC#N
InChIInChI=1S/C12H18ClN3O3/c1-12(2,5-4-7-14)6-8-15-19-11(18)16(3)10(17)9-13/h8H,4-6,9H2,1-3H3
InChIKeyYPUVTHFKQHITIQ-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.53
Rot. Bonds6

About [(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate

[(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate (PubChem CID 173407109) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is [(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate.

Molecular Properties

Compound Name[(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate
PubChem CID173407109
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name[(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate
SMILESCN(C(=O)CCl)C(=O)ON=CCC(C)(C)CCC#N
InChIInChI=1S/C12H18ClN3O3/c1-12(2,5-4-7-14)6-8-15-19-11(18)16(3)10(17)9-13/h8H,4-6,9H2,1-3H3
InChIKeyYPUVTHFKQHITIQ-UHFFFAOYSA-N
XLogP2.53
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2,2-bis(methylsulfanyl)propylideneamino] N-(2-chloroacetyl)-N-methylcarbamate
CID 54506934
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide
CID 115653050
tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate
CID 103698954
N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide
CID 5187828
dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile
CID 161144236
methyl 6-cyano-4,4-dimethylhexanoate
CID 134916424
tert-butyl 5-cyano-3,3-dimethylpentanoate
CID 174438691
5-(cyclopropylmethylamino)-4,4-dimethylpentanenitrile
CID 115652002
tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 103699403
N-(2-cyanoethyl)-N-methyl-2-(4,4,4-trifluorobutoxy)acetamide
CID 82788775
4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
CID 115664335
4,4,6-trimethylhept-6-enenitrile
CID 163774167

Frequently Asked Questions

What is the IUPAC name of [(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate?
The IUPAC name of [(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate (CID 173407109) is [(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate.
What is the SMILES notation for [(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate?
The canonical SMILES for [(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate is CN(C(=O)CCl)C(=O)ON=CCC(C)(C)CCC#N.
What is the InChIKey of [(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate?
The InChIKey is YPUVTHFKQHITIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3/c1-12(2,5-4-7-14)6-8-15-19-11(18)16(3)10(17)9-13/h8H,4-6,9H2,1-3H3.
What are the key properties of [(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate?
[(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate has a molecular weight of 287.75 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate is sourced from PubChem (CID 173407109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).