ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate

C14H13N3O3 — CID 91197894

IUPACethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate
SMILESCCOC(=O)C(C#N)/C=N/c1ccc2oc(C)nc2c1
InChIInChI=1S/C14H13N3O3/c1-3-19-14(18)10(7-15)8-16-11-4-5-13-12(6-11)17-9(2)20-13/h4-6,8,10H,3H2,1-2H3/b16-8+
InChIKeyXKLQCCDAXDWXRY-LZYBPNLTSA-N
MW271.28 g/mol
LogP2.54
Rot. Bonds4

About ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate

ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate (PubChem CID 91197894) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate
PubChem CID91197894
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Nameethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate
SMILESCCOC(=O)C(C#N)/C=N/c1ccc2oc(C)nc2c1
InChIInChI=1S/C14H13N3O3/c1-3-19-14(18)10(7-15)8-16-11-4-5-13-12(6-11)17-9(2)20-13/h4-6,8,10H,3H2,1-2H3/b16-8+
InChIKeyXKLQCCDAXDWXRY-LZYBPNLTSA-N
XLogP2.54
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-[(4-methyl-2-pyridinyl)imino]propanoate
CID 54465384
ethyl (2S)-3-[(1R)-1-(1-benzofuran-2-yl)ethyl]imino-2-cyanopropanoate
CID 8821597
ethyl 2-cyano-3-(2-methoxyphenyl)iminopropanoate
CID 91899555
2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile
CID 171870464
ethyl 2-cyano-3-(2-methoxy-4-nitrophenyl)iminopropanoate
CID 91158228
ethyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxopropylidene)amino]benzoate
CID 54057218
carbon dioxide;5-ethyl-2-methyl-1,3-benzoxazole
CID 162219580
ethyl (2R)-2-cyano-3-[(1S)-1-naphthalen-1-ylethyl]iminopropanoate
CID 8812800
ethyl 4-[(2-methyl-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110388051
2-(2-methyl-1,3-benzoxazole-6-carbonyl)butanenitrile
CID 116923733
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
CID 116939524

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate?
The IUPAC name of ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate (CID 91197894) is ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate.
What is the SMILES notation for ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate?
The canonical SMILES for ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate is CCOC(=O)C(C#N)/C=N/c1ccc2oc(C)nc2c1.
What is the InChIKey of ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate?
The InChIKey is XKLQCCDAXDWXRY-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-3-19-14(18)10(7-15)8-16-11-4-5-13-12(6-11)17-9(2)20-13/h4-6,8,10H,3H2,1-2H3/b16-8+.
What are the key properties of ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate?
ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate has a molecular weight of 271.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[(2-methyl-1,3-benzoxazol-5-yl)imino]propanoate is sourced from PubChem (CID 91197894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).