dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile

C10H19N3O3 — CID 161144236

IUPACdimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile
SMILESCC(C)(C=NO)CCC#N.CN(C)C(=O)O
InChIInChI=1S/C7H12N2O.C3H7NO2/c1-7(2,6-9-10)4-3-5-8;1-4(2)3(5)6/h6,10H,3-4H2,1-2H3;1-2H3,(H,5,6)
InChIKeyUNVMTOKQHSZAOZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.00
Rot. Bonds3

About dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile

dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile (PubChem CID 161144236) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Namedimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile
PubChem CID161144236
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Namedimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile
SMILESCC(C)(C=NO)CCC#N.CN(C)C(=O)O
InChIInChI=1S/C7H12N2O.C3H7NO2/c1-7(2,6-9-10)4-3-5-8;1-4(2)3(5)6/h6,10H,3-4H2,1-2H3;1-2H3,(H,5,6)
InChIKeyUNVMTOKQHSZAOZ-UHFFFAOYSA-N
XLogP2.00
TPSA96.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-cyano-2,2-dimethylbutylidene)amino]acetamide
CID 90472209
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide
CID 115653050
N,N-dimethylacetamide;hexanedinitrile
CID 163600575
4,4-dimethylpentanenitrile
CID 12656145
3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821162
3-cyano-N-(3,3-dimethylbutyl)-N-methylpropanamide
CID 115174001
dimethylcarbamic acid;ethane
CID 143338074
[(5-cyano-3,3-dimethylpentylidene)amino] N-(2-chloroacetyl)-N-methylcarbamate
CID 173407109
4,4-dimethylpentanenitrile;2,2-dimethylpropane
CID 165090579
2,2-bis(2-cyanoethyl)-N,N'-diethylpropanediamide
CID 13163890
butanenitrile;2-(2-carboxypropan-2-yldiazenyl)-2-methylpropanoic acid
CID 175005242
2-hydroxy-2-methylpentanedinitrile
CID 23346026

Frequently Asked Questions

What is the IUPAC name of dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile?
The IUPAC name of dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile (CID 161144236) is dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile.
What is the SMILES notation for dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile?
The canonical SMILES for dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile is CC(C)(C=NO)CCC#N.CN(C)C(=O)O.
What is the InChIKey of dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile?
The InChIKey is UNVMTOKQHSZAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.C3H7NO2/c1-7(2,6-9-10)4-3-5-8;1-4(2)3(5)6/h6,10H,3-4H2,1-2H3;1-2H3,(H,5,6).
What are the key properties of dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile?
dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile has a molecular weight of 229.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylcarbamic acid;5-hydroxyimino-4,4-dimethylpentanenitrile is sourced from PubChem (CID 161144236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).