N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

C14H13ClN2O2 — CID 67710255

IUPACN-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
SMILESCc1cc(Cl)ccc1NC(=O)C(C#N)=C(O)C1CC1
InChIInChI=1S/C14H13ClN2O2/c1-8-6-10(15)4-5-12(8)17-14(19)11(7-16)13(18)9-2-3-9/h4-6,9,18H,2-3H2,1H3,(H,17,19)
InChIKeyNOUQCTFSKJVTRS-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.33
Rot. Bonds3

About N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide

N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide (PubChem CID 67710255) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
PubChem CID67710255
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC NameN-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
SMILESCc1cc(Cl)ccc1NC(=O)C(C#N)=C(O)C1CC1
InChIInChI=1S/C14H13ClN2O2/c1-8-6-10(15)4-5-12(8)17-14(19)11(7-16)13(18)9-2-3-9/h4-6,9,18H,2-3H2,1H3,(H,17,19)
InChIKeyNOUQCTFSKJVTRS-UHFFFAOYSA-N
XLogP3.33
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chlorophenoxy)-2-methylphenyl]-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide
CID 67748955
N-(4-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)piperazine-1-carboxamide
CID 47031993
N'-(4-chloro-2-methylphenyl)-N-(2-hydroxycyclohexyl)oxamide
CID 111798227
4-N-(4-chloro-2-methylphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144375
N-(4-chloro-2-methylphenyl)-N'-(2,3,4-trifluorophenyl)oxamide
CID 108524160
(1R)-N-(4-chloro-2-methylphenyl)cyclohex-3-ene-1-carboxamide
CID 8780243
4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide
CID 109150231
4-N-(4-chloro-2-methylphenyl)-1-N-(2-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109148995
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825175
1-(4-chloro-2-methylphenyl)-3-cycloheptylurea
CID 47132649
N-(4-chloro-2-methylphenyl)-2-oxopiperidine-4-carboxamide
CID 110682146
N-(4-chloro-2-methylphenyl)-2-methylpiperidine-4-carboxamide
CID 106738674

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide (CID 67710255) is N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide is Cc1cc(Cl)ccc1NC(=O)C(C#N)=C(O)C1CC1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
The InChIKey is NOUQCTFSKJVTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-8-6-10(15)4-5-12(8)17-14(19)11(7-16)13(18)9-2-3-9/h4-6,9,18H,2-3H2,1H3,(H,17,19).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide?
N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide has a molecular weight of 276.72 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide is sourced from PubChem (CID 67710255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).