4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide

C7H12ClNO2 — CID 155242180

IUPAC4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide
SMILESC=C(CCCl)C(=O)N(C)OC
InChIInChI=1S/C7H12ClNO2/c1-6(4-5-8)7(10)9(2)11-3/h1,4-5H2,2-3H3
InChIKeyAVRASUPAJDITCE-UHFFFAOYSA-N
MW177.63 g/mol
LogP1.19
Rot. Bonds4

About 4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide

4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide (PubChem CID 155242180) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is 4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide.

Molecular Properties

Compound Name4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide
PubChem CID155242180
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide
SMILESC=C(CCCl)C(=O)N(C)OC
InChIInChI=1S/C7H12ClNO2/c1-6(4-5-8)7(10)9(2)11-3/h1,4-5H2,2-3H3
InChIKeyAVRASUPAJDITCE-UHFFFAOYSA-N
XLogP1.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-bromo-N-methoxy-N-methylpent-4-enamide
CID 91756940
(Z)-N-methoxy-N-methyl-4-(methylamino)-2-methylidenepent-3-enamide
CID 163654328
1,3-dimethoxy-1,3-dimethylurea
CID 11159391
(4-chloro-2-methylidenebutyl) acetate
CID 121433426
7-chloro-2-methoxyhept-1-en-3-one
CID 24976900
N-methoxy-N-methylpropanamide
CID 11344007
N-methoxy-N-methylbut-1-en-2-amine
CID 156857821
3-chloro-N-(2-methoxyethyl)-N-methylpropanamide
CID 61040705
2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide
CID 12051895
(Z)-6-chloro-3-methyl-4-methylidenehex-2-ene
CID 59891141
(3R)-3-hydroxy-N-methoxy-N-methylpent-4-enamide
CID 25259472
dimethylamino 2-methylidenepentanoate
CID 19885812

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide?
The IUPAC name of 4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide (CID 155242180) is 4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide.
What is the SMILES notation for 4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide?
The canonical SMILES for 4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide is C=C(CCCl)C(=O)N(C)OC.
What is the InChIKey of 4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide?
The InChIKey is AVRASUPAJDITCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO2/c1-6(4-5-8)7(10)9(2)11-3/h1,4-5H2,2-3H3.
What are the key properties of 4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide?
4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide has a molecular weight of 177.63 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methoxy-N-methyl-2-methylidenebutanamide is sourced from PubChem (CID 155242180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).