cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate

C16H16N2O3 — CID 70622284

IUPACcyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
SMILESN#C/C(C(=O)OC1CCCCC1)=C1/Nc2ccccc2O1
InChIInChI=1S/C16H16N2O3/c17-10-12(16(19)20-11-6-2-1-3-7-11)15-18-13-8-4-5-9-14(13)21-15/h4-5,8-9,11,18H,1-3,6-7H2/b15-12+
InChIKeyIGPNRSNHMVNXES-NTCAYCPXSA-N
MW284.31 g/mol
LogP3.10
Rot. Bonds2

About cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate

cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate (PubChem CID 70622284) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Namecyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
PubChem CID70622284
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Namecyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
SMILESN#C/C(C(=O)OC1CCCCC1)=C1/Nc2ccccc2O1
InChIInChI=1S/C16H16N2O3/c17-10-12(16(19)20-11-6-2-1-3-7-11)15-18-13-8-4-5-9-14(13)21-15/h4-5,8-9,11,18H,1-3,6-7H2/b15-12+
InChIKeyIGPNRSNHMVNXES-NTCAYCPXSA-N
XLogP3.10
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 6822789
butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 70621778
2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile
CID 69456155
cyclopentyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 61279622
cyclododecyl 2-cyanoprop-2-enoate
CID 139637208
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
2-propan-2-ylidene-3H-1,3-benzoxazole
CID 146214721
cyclopentyl 3-methyl-2H-1,4-benzodioxine-3-carboxylate
CID 163775914
cyclohexyl 2-(4-cyanophenyl)prop-2-enoate
CID 66660518
dicyclohexyl benzene-1,2-dicarboxylate;methane
CID 160634913
methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate
CID 134103035
cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722645

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
The IUPAC name of cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate (CID 70622284) is cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
The canonical SMILES for cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate is N#C/C(C(=O)OC1CCCCC1)=C1/Nc2ccccc2O1.
What is the InChIKey of cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
The InChIKey is IGPNRSNHMVNXES-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-10-12(16(19)20-11-6-2-1-3-7-11)15-18-13-8-4-5-9-14(13)21-15/h4-5,8-9,11,18H,1-3,6-7H2/b15-12+.
What are the key properties of cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate has a molecular weight of 284.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 70622284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).