1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione

C13H14ClNO2 — CID 67435184

IUPAC1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione
SMILESCC(=O)C(=CN(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H14ClNO2/c1-9(16)11(8-15(2)3)13(17)10-6-4-5-7-12(10)14/h4-8H,1-3H3
InChIKeyYSKNTQNDSSFWFI-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.56
Rot. Bonds4

About 1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione

1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione (PubChem CID 67435184) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione
PubChem CID67435184
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione
SMILESCC(=O)C(=CN(C)C)C(=O)c1ccccc1Cl
InChIInChI=1S/C13H14ClNO2/c1-9(16)11(8-15(2)3)13(17)10-6-4-5-7-12(10)14/h4-8H,1-3H3
InChIKeyYSKNTQNDSSFWFI-UHFFFAOYSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(benzenesulfonyl)-1-(2-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1483456
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione
CID 70568028
4-[2-(dimethylaminomethylidene)-3-oxobutanoyl]benzonitrile
CID 57095726
1-(2-chlorophenyl)-2-[4-(dimethylamino)phenyl]ethane-1,2-dione
CID 12619979
1-(2-chlorophenyl)ethanone;hydrochloride
CID 174743581
methyl (Z)-2-[(2-chlorobenzoyl)amino]-3-(dimethylamino)prop-2-enoate
CID 10540901
(E)-1-(2-chlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 22301982
methyl (Z)-2-(2-chlorobenzoyl)-3-phenylprop-2-enoate
CID 101398974
ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 10924037
2-(2-chlorophenyl)-N-methyl-2-oxoacetamide
CID 140990273
5-(2-chlorophenyl)hexa-3,4-dien-2-one
CID 102125928
2-(3-chloro-2-fluorophenyl)-1-(3-chloro-4-fluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67954248

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione?
The IUPAC name of 1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione (CID 67435184) is 1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione?
The canonical SMILES for 1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione is CC(=O)C(=CN(C)C)C(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione?
The InChIKey is YSKNTQNDSSFWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-9(16)11(8-15(2)3)13(17)10-6-4-5-7-12(10)14/h4-8H,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione?
1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione has a molecular weight of 251.71 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(dimethylaminomethylidene)butane-1,3-dione is sourced from PubChem (CID 67435184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).