prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate

C17H10N2O5 — CID 95911828

IUPACprop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate
SMILESC#CCOC(=O)c1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1
InChIInChI=1S/C17H10N2O5/c1-2-8-23-17(20)12-5-3-4-11(9-12)16-18-14-7-6-13(19(21)22)10-15(14)24-16/h1,3-7,9-10H,8H2
InChIKeyUWCZWRWMLWYJPW-UHFFFAOYSA-N
MW322.28 g/mol
LogP3.19
Rot. Bonds4

About prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate

prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate (PubChem CID 95911828) has the molecular formula C17H10N2O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate
PubChem CID95911828
Molecular FormulaC17H10N2O5
Molecular Weight322.28 g/mol
Exact Mass322.06
IUPAC Nameprop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate
SMILESC#CCOC(=O)c1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1
InChIInChI=1S/C17H10N2O5/c1-2-8-23-17(20)12-5-3-4-11(9-12)16-18-14-7-6-13(19(21)22)10-15(14)24-16/h1,3-7,9-10H,8H2
InChIKeyUWCZWRWMLWYJPW-UHFFFAOYSA-N
XLogP3.19
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 95911865
2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
CID 95911820
prop-2-ynyl 2-pyridin-3-yl-1,3-benzoxazole-5-carboxylate
CID 95909353
prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate
CID 95911119
2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate
CID 95909349
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 10245095
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate
CID 95911710
2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675089
3-hydroxy-4-(6-nitro-1,3-benzoxazol-2-yl)benzoic acid
CID 136791037
2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
CID 100817969

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate (CID 95911828) is prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate is C#CCOC(=O)c1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1.
What is the InChIKey of prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate?
The InChIKey is UWCZWRWMLWYJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O5/c1-2-8-23-17(20)12-5-3-4-11(9-12)16-18-14-7-6-13(19(21)22)10-15(14)24-16/h1,3-7,9-10H,8H2.
What are the key properties of prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate?
prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate has a molecular weight of 322.28 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 95911828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).