(E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid

C15H15ClN2O3 — CID 81293773

IUPAC(E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCCN(CCC#N)C(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C15H15ClN2O3/c1-2-18(9-3-8-17)15(21)12-5-4-11(13(16)10-12)6-7-14(19)20/h4-7,10H,2-3,9H2,1H3,(H,19,20)/b7-6+
InChIKeyBQSMZSNZGHYQIZ-VOTSOKGWSA-N
MW306.75 g/mol
LogP2.81
Rot. Bonds6

About (E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 81293773) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID81293773
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name(E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCCN(CCC#N)C(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C15H15ClN2O3/c1-2-18(9-3-8-17)15(21)12-5-4-11(13(16)10-12)6-7-14(19)20/h4-7,10H,2-3,9H2,1H3,(H,19,20)/b7-6+
InChIKeyBQSMZSNZGHYQIZ-VOTSOKGWSA-N
XLogP2.81
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.81
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

3-[4-[2-cyanoethyl(ethyl)carbamoyl]-2-fluorophenyl]prop-2-enoic acid
CID 76913965
(E)-3-[5-[2-cyanoethyl(ethyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476794
3-[2-[2-cyanoethyl(ethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017730
(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81293865
(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 81307404
(E)-3-[4-chloro-2-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858060
(E)-N-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-N-ethylprop-2-enamide
CID 134118071
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide
CID 54992475
3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
CID 53401618
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid (CID 81293773) is (E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid is CCN(CCC#N)C(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1.
What is the InChIKey of (E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is BQSMZSNZGHYQIZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-18(9-3-8-17)15(21)12-5-4-11(13(16)10-12)6-7-14(19)20/h4-7,10H,2-3,9H2,1H3,(H,19,20)/b7-6+.
What are the key properties of (E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 306.75 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-[2-cyanoethyl(ethyl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81293773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).