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

C14H14N2O3 — CID 70621778

IUPACbutyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
SMILESCCCCOC(=O)/C(C#N)=C1\Nc2ccccc2O1
InChIInChI=1S/C14H14N2O3/c1-2-3-8-18-14(17)10(9-15)13-16-11-6-4-5-7-12(11)19-13/h4-7,16H,2-3,8H2,1H3/b13-10+
InChIKeyKSBAMXKQVUVVJT-JLHYYAGUSA-N
MW258.28 g/mol
LogP2.57
Rot. Bonds4

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

butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate (PubChem CID 70621778) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Namebutyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
PubChem CID70621778
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namebutyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
SMILESCCCCOC(=O)/C(C#N)=C1\Nc2ccccc2O1
InChIInChI=1S/C14H14N2O3/c1-2-3-8-18-14(17)10(9-15)13-16-11-6-4-5-7-12(11)19-13/h4-7,16H,2-3,8H2,1H3/b13-10+
InChIKeyKSBAMXKQVUVVJT-JLHYYAGUSA-N
XLogP2.57
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate with MolForge

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Related Compounds

methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 6822789
ethyl 2-cyano-2-(3,4-dihydro-1H-quinazolin-2-ylidene)acetate
CID 3614355
2-(3H-1,3-benzoxazol-2-ylidene)propanedinitrile;2-[bis(2-hydroxyethyl)amino]ethanol
CID 88807704
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
ethyl 2-(3H-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 78385752
ethyl (2Z)-2-chromen-2-ylidene-2-cyanoacetate
CID 14344797
ethyl (2Z)-2-cyano-2-(2-methylchromen-4-ylidene)acetate
CID 177497164
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174
dibutyl 2-fluoren-9-ylidenepropanedioate
CID 140879625
propyl (E)-2-cyano-3-(N-methylanilino)prop-2-enoate
CID 134120999
octyl 2-cyano-2-[1-(4-octoxyphenyl)-4-pyridinylidene]acetate
CID 101044500
butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate
CID 18721051

Frequently Asked Questions

What is the IUPAC name of butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
The IUPAC name of butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate (CID 70621778) is butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
The canonical SMILES for butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate is CCCCOC(=O)/C(C#N)=C1\Nc2ccccc2O1.
What is the InChIKey of butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
The InChIKey is KSBAMXKQVUVVJT-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-3-8-18-14(17)10(9-15)13-16-11-6-4-5-7-12(11)19-13/h4-7,16H,2-3,8H2,1H3/b13-10+.
What are the key properties of butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate?
butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate has a molecular weight of 258.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 70621778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).