1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid

C16H17Cl2NO3 — CID 45427851

IUPAC1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H17Cl2NO3/c17-12-6-4-5-11(14(12)18)7-8-13(20)19-16(15(21)22)9-2-1-3-10-16/h4-8H,1-3,9-10H2,(H,19,20)(H,21,22)/b8-7+
InChIKeyQTRGUSVDQMZJSW-BQYQJAHWSA-N
MW342.22 g/mol
LogP3.91
Rot. Bonds4

About 1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid

1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 45427851) has the molecular formula C16H17Cl2NO3 and a molecular weight of 342.22 g/mol. Its IUPAC name is 1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID45427851
Molecular FormulaC16H17Cl2NO3
Molecular Weight342.22 g/mol
Exact Mass341.06
IUPAC Name1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C16H17Cl2NO3/c17-12-6-4-5-11(14(12)18)7-8-13(20)19-16(15(21)22)9-2-1-3-10-16/h4-8H,1-3,9-10H2,(H,19,20)(H,21,22)/b8-7+
InChIKeyQTRGUSVDQMZJSW-BQYQJAHWSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.91
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

1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239133
1-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43239156
1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 45427653
1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 67179833
1-[3-(2,3-dimethoxyphenyl)prop-2-enoylamino]cyclohexane-1-carboxylic acid
CID 67179836
1-(3-quinolin-8-ylprop-2-enoylamino)cyclohexane-1-carboxylic acid
CID 91942315
3-(2,3-dichlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)prop-2-enamide
CID 76857186
1-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43091960
1-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 43351025
1-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid
CID 43172029
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
1-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]cyclopentane-1-carboxylic acid
CID 115343519

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid (CID 45427851) is 1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is O=C(/C=C/c1cccc(Cl)c1Cl)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is QTRGUSVDQMZJSW-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H17Cl2NO3/c17-12-6-4-5-11(14(12)18)7-8-13(20)19-16(15(21)22)9-2-1-3-10-16/h4-8H,1-3,9-10H2,(H,19,20)(H,21,22)/b8-7+.
What are the key properties of 1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid?
1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 342.22 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 45427851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).