(E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid

C11H10Cl2N2O3 — CID 112746635

IUPAC(E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C11H10Cl2N2O3/c12-7-3-1-4-8(10(7)13)15-11(18)14-6-2-5-9(16)17/h1-5H,6H2,(H,16,17)(H2,14,15,18)/b5-2+
InChIKeyOMJPPWZPWHWGKP-GORDUTHDSA-N
MW289.12 g/mol
LogP2.76
Rot. Bonds4

About (E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid

(E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid (PubChem CID 112746635) has the molecular formula C11H10Cl2N2O3 and a molecular weight of 289.12 g/mol. Its IUPAC name is (E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid
PubChem CID112746635
Molecular FormulaC11H10Cl2N2O3
Molecular Weight289.12 g/mol
Exact Mass288.01
IUPAC Name(E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid
SMILESO=C(O)/C=C/CNC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C11H10Cl2N2O3/c12-7-3-1-4-8(10(7)13)15-11(18)14-6-2-5-9(16)17/h1-5H,6H2,(H,16,17)(H2,14,15,18)/b5-2+
InChIKeyOMJPPWZPWHWGKP-GORDUTHDSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-dichlorophenyl)carbamoylamino]acetic acid
CID 28508177
1-(2,3-dichlorophenyl)-3-prop-2-ynylurea
CID 97180602
(E)-4-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]but-2-enoic acid
CID 112746556
1-(2,3-dichlorophenyl)-3-propylurea
CID 4654956
1-(2,3-dichlorophenyl)-3-(phenoxymethyl)urea
CID 108888756
N-[2-[(2,3-dichlorophenyl)carbamoylamino]ethyl]benzamide
CID 47032142
1-(2-chlorophenyl)-3-(2,3-dichlorophenyl)urea
CID 5174981
(E)-3-(2,3-dichloroanilino)prop-2-enoic acid
CID 103236214
1-(2,3-dichlorophenyl)-3-[2-(dimethylamino)ethyl]urea
CID 978037
1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446379
5-[(2,3-dichlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931983
4-[(2,3-dichlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002599

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid (CID 112746635) is (E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid is O=C(O)/C=C/CNC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of (E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid?
The InChIKey is OMJPPWZPWHWGKP-GORDUTHDSA-N. The full InChI is InChI=1S/C11H10Cl2N2O3/c12-7-3-1-4-8(10(7)13)15-11(18)14-6-2-5-9(16)17/h1-5H,6H2,(H,16,17)(H2,14,15,18)/b5-2+.
What are the key properties of (E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid?
(E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid has a molecular weight of 289.12 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2,3-dichlorophenyl)carbamoylamino]but-2-enoic acid is sourced from PubChem (CID 112746635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).