(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid

C11H10ClNO3 — CID 2143440

IUPAC(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1c(Cl)cccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H10ClNO3/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b6-5+
InChIKeyGGPZGIFCMBKQJS-AATRIKPKSA-N
MW239.66 g/mol
LogP2.23
Rot. Bonds3

About (E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid

(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 2143440) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is (E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
PubChem CID2143440
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1c(Cl)cccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H10ClNO3/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b6-5+
InChIKeyGGPZGIFCMBKQJS-AATRIKPKSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate
CID 4622358
(E)-N-(3-chloro-2-methylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 9414069
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(E)-N-(3-chloro-2-methylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 8780485
(E)-N-(3-chloro-2-methylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 896718
(E)-N-(3-chloro-2-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 792205
(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
CID 2671445
N,N'-bis(3-chloro-2-methylphenyl)hexanediamide
CID 4050802
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
N,N'-bis(3-chloro-2-methylphenyl)decanediamide
CID 17080098
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid (CID 2143440) is (E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid is Cc1c(Cl)cccc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is GGPZGIFCMBKQJS-AATRIKPKSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b6-5+.
What are the key properties of (E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid?
(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 239.66 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 2143440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).