(E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid

C11H9Cl2NO3 — CID 134114688

IUPAC(E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C11H9Cl2NO3/c12-8-3-1-2-7(11(8)13)6-14-9(15)4-5-10(16)17/h1-5H,6H2,(H,14,15)(H,16,17)/b5-4+
InChIKeyFQFKHZABKFQOEJ-SNAWJCMRSA-N
MW274.10 g/mol
LogP2.25
Rot. Bonds4

About (E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid

(E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid (PubChem CID 134114688) has the molecular formula C11H9Cl2NO3 and a molecular weight of 274.10 g/mol. Its IUPAC name is (E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid
PubChem CID134114688
Molecular FormulaC11H9Cl2NO3
Molecular Weight274.10 g/mol
Exact Mass273.00
IUPAC Name(E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCc1cccc(Cl)c1Cl
InChIInChI=1S/C11H9Cl2NO3/c12-8-3-1-2-7(11(8)13)6-14-9(15)4-5-10(16)17/h1-5H,6H2,(H,14,15)(H,16,17)/b5-4+
InChIKeyFQFKHZABKFQOEJ-SNAWJCMRSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.25
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

(E)-N-[(2,3-dichlorophenyl)methyl]-3-ethoxy-3-hydroxyprop-2-enamide
CID 134090203
(E)-4-[(2-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 43397099
methyl N-[(2,3-dichlorophenyl)methyl]carbamate
CID 11673101
(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 45100336
3-amino-N-[(2,3-dichlorophenyl)methyl]-2-oxopropanamide
CID 148837488
5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 134107047
(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid
CID 112746556
(2S)-2-amino-N-[(2,3-dichlorophenyl)methyl]-3-methylbutanamide
CID 57022701
2-[[2-[(2,3-dichlorophenyl)methylamino]acetyl]amino]acetic acid
CID 82364686
(E)-3-(2,3-dichlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)prop-2-enamide
CID 56579910
(E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid
CID 112746635
N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 4810781

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid (CID 134114688) is (E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCc1cccc(Cl)c1Cl.
What is the InChIKey of (E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid?
The InChIKey is FQFKHZABKFQOEJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H9Cl2NO3/c12-8-3-1-2-7(11(8)13)6-14-9(15)4-5-10(16)17/h1-5H,6H2,(H,14,15)(H,16,17)/b5-4+.
What are the key properties of (E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid?
(E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid has a molecular weight of 274.10 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2,3-dichlorophenyl)methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 134114688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).