(Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile

C10H6N2O2 — CID 142272083

IUPAC(Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
SMILESN#C/C=C\c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H6N2O2/c11-5-1-2-7-3-4-8-9(6-7)14-10(13)12-8/h1-4,6H,(H,12,13)/b2-1-
InChIKeyWBGSFIBVXINVQG-UPHRSURJSA-N
MW186.17 g/mol
LogP1.66
Rot. Bonds1

About (Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile

(Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile (PubChem CID 142272083) has the molecular formula C10H6N2O2 and a molecular weight of 186.17 g/mol. Its IUPAC name is (Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
PubChem CID142272083
Molecular FormulaC10H6N2O2
Molecular Weight186.17 g/mol
Exact Mass186.04
IUPAC Name(Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
SMILESN#C/C=C\c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H6N2O2/c11-5-1-2-7-3-4-8-9(6-7)14-10(13)12-8/h1-4,6H,(H,12,13)/b2-1-
InChIKeyWBGSFIBVXINVQG-UPHRSURJSA-N
XLogP1.66
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enal
CID 169459247
6-(3-aminoprop-1-enyl)-3H-1,3-benzoxazol-2-one
CID 169463735
6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one
CID 170499340
6-(4-azidobut-1-enyl)-3H-1,3-benzoxazol-2-one
CID 170485469
2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfanyl]acetonitrile
CID 116853847
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid
CID 169484144
3-(2-oxo-3H-1,3-benzoxazol-6-yl)oxetane-3-carbonitrile
CID 116873199
6-methylsulfanyl-3H-1,3-benzoxazol-2-one
CID 130992219
3-(2-oxo-1H-pyridin-4-yl)prop-2-enenitrile
CID 70089991
(Z)-2-[(4-methoxyphenyl)methylsulfonyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile
CID 68943130

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile (CID 142272083) is (Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile is N#C/C=C\c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of (Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile?
The InChIKey is WBGSFIBVXINVQG-UPHRSURJSA-N. The full InChI is InChI=1S/C10H6N2O2/c11-5-1-2-7-3-4-8-9(6-7)14-10(13)12-8/h1-4,6H,(H,12,13)/b2-1-.
What are the key properties of (Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile?
(Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile has a molecular weight of 186.17 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)prop-2-enenitrile is sourced from PubChem (CID 142272083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).