4-(3,4-dichloroanilino)-4-oxobut-2-enoate

C10H6Cl2NO3- — CID 4065684

IUPAC4-(3,4-dichloroanilino)-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2NO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/p-1
InChIKeyYMYKNYVBUCMJOG-UHFFFAOYSA-M
MW259.07 g/mol
LogP1.24
Rot. Bonds3

About 4-(3,4-dichloroanilino)-4-oxobut-2-enoate

4-(3,4-dichloroanilino)-4-oxobut-2-enoate (PubChem CID 4065684) has the molecular formula C10H6Cl2NO3- and a molecular weight of 259.07 g/mol. Its IUPAC name is 4-(3,4-dichloroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-(3,4-dichloroanilino)-4-oxobut-2-enoate
PubChem CID4065684
Molecular FormulaC10H6Cl2NO3-
Molecular Weight259.07 g/mol
Exact Mass257.97
IUPAC Name4-(3,4-dichloroanilino)-4-oxobut-2-enoate
SMILESO=C([O-])C=CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H7Cl2NO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/p-1
InChIKeyYMYKNYVBUCMJOG-UHFFFAOYSA-M
XLogP1.24
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[4-chloro-3-[(2-phenylacetyl)amino]anilino]-4-oxobut-2-enoate
CID 2278100
(E)-3-(2-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 966048
(E)-N-(3,4-dichlorophenyl)hex-2-enamide
CID 134122925
3-chloro-N-(3,4-dichlorophenyl)but-2-enamide
CID 54340500
3-(3-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 3527229
N-(3,4-dichlorophenyl)-3-phenoxyprop-2-enamide
CID 69127655
4-(3-fluoroanilino)-4-oxobut-2-enoate
CID 4281248
3-(4-tert-butylphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4157185
(E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate
CID 7015274
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 6105621
(E)-N-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 5404828
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichloroanilino)-4-oxobut-2-enoate?
The IUPAC name of 4-(3,4-dichloroanilino)-4-oxobut-2-enoate (CID 4065684) is 4-(3,4-dichloroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for 4-(3,4-dichloroanilino)-4-oxobut-2-enoate?
The canonical SMILES for 4-(3,4-dichloroanilino)-4-oxobut-2-enoate is O=C([O-])C=CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichloroanilino)-4-oxobut-2-enoate?
The InChIKey is YMYKNYVBUCMJOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7Cl2NO3/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(15)16/h1-5H,(H,13,14)(H,15,16)/p-1.
What are the key properties of 4-(3,4-dichloroanilino)-4-oxobut-2-enoate?
4-(3,4-dichloroanilino)-4-oxobut-2-enoate has a molecular weight of 259.07 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichloroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 4065684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).