chloromethane;methylamino 2-methylidenebutanoate

C7H14ClNO2 — CID 159451589

IUPACchloromethane;methylamino 2-methylidenebutanoate
SMILESC=C(CC)C(=O)ONC.CCl
InChIInChI=1S/C6H11NO2.CH3Cl/c1-4-5(2)6(8)9-7-3;1-2/h7H,2,4H2,1,3H3;1H3
InChIKeyLTLHFVOEHMTZHT-UHFFFAOYSA-N
MW179.65 g/mol
LogP1.49
Rot. Bonds3

About chloromethane;methylamino 2-methylidenebutanoate

chloromethane;methylamino 2-methylidenebutanoate (PubChem CID 159451589) has the molecular formula C7H14ClNO2 and a molecular weight of 179.65 g/mol. Its IUPAC name is chloromethane;methylamino 2-methylidenebutanoate.

Molecular Properties

Compound Namechloromethane;methylamino 2-methylidenebutanoate
PubChem CID159451589
Molecular FormulaC7H14ClNO2
Molecular Weight179.65 g/mol
Exact Mass179.07
IUPAC Namechloromethane;methylamino 2-methylidenebutanoate
SMILESC=C(CC)C(=O)ONC.CCl
InChIInChI=1S/C6H11NO2.CH3Cl/c1-4-5(2)6(8)9-7-3;1-2/h7H,2,4H2,1,3H3;1H3
InChIKeyLTLHFVOEHMTZHT-UHFFFAOYSA-N
XLogP1.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.65
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hydron;methyl 2-methylidenebutanoate
CID 174760127
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
methylamino 2-aminoprop-2-enoate
CID 155065198
deuteriomethyl 2-methylidenebutanoate
CID 174392551
N,N-bis(methylamino)-2-methylidenebutanamide
CID 141246091
3-methylpentan-3-yl 2-methylidenebutanoate
CID 156770759
2-methylidenebutanoic acid;N-methylmethanamine;methyl 2-methylprop-2-enoate
CID 175091133
methyl (E)-3-hydroxy-2-(methylamino)-4-methylidenehex-2-enoate
CID 163944336
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562
2,3,4-trimethylpentan-3-yl 2-methylidenebutanoate
CID 156770773
(2-methoxy-2-oxoethyl) 2-methylidenebutanoate
CID 137398094
butanoyl 2-methylidenebutanoate
CID 170553268

Frequently Asked Questions

What is the IUPAC name of chloromethane;methylamino 2-methylidenebutanoate?
The IUPAC name of chloromethane;methylamino 2-methylidenebutanoate (CID 159451589) is chloromethane;methylamino 2-methylidenebutanoate.
What is the SMILES notation for chloromethane;methylamino 2-methylidenebutanoate?
The canonical SMILES for chloromethane;methylamino 2-methylidenebutanoate is C=C(CC)C(=O)ONC.CCl.
What is the InChIKey of chloromethane;methylamino 2-methylidenebutanoate?
The InChIKey is LTLHFVOEHMTZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.CH3Cl/c1-4-5(2)6(8)9-7-3;1-2/h7H,2,4H2,1,3H3;1H3.
What are the key properties of chloromethane;methylamino 2-methylidenebutanoate?
chloromethane;methylamino 2-methylidenebutanoate has a molecular weight of 179.65 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;methylamino 2-methylidenebutanoate is sourced from PubChem (CID 159451589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).