3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile

C10H7N3O4 — CID 3125020

IUPAC3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
SMILESN#CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H7N3O4/c11-4-1-5-12-8-3-2-7(13(15)16)6-9(8)17-10(12)14/h2-3,6H,1,5H2
InChIKeyMPYIOSLLVFLXPZ-UHFFFAOYSA-N
MW233.18 g/mol
LogP1.42
Rot. Bonds3

About 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile

3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile (PubChem CID 3125020) has the molecular formula C10H7N3O4 and a molecular weight of 233.18 g/mol. Its IUPAC name is 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
PubChem CID3125020
Molecular FormulaC10H7N3O4
Molecular Weight233.18 g/mol
Exact Mass233.04
IUPAC Name3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
SMILESN#CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H7N3O4/c11-4-1-5-12-8-3-2-7(13(15)16)6-9(8)17-10(12)14/h2-3,6H,1,5H2
InChIKeyMPYIOSLLVFLXPZ-UHFFFAOYSA-N
XLogP1.42
TPSA102.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 51.42
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'}

Analyze 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
CID 171981404
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate
CID 47086958
3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 5249143
5-(6-amino-2-oxo-1,3-benzoxazol-3-yl)pentanenitrile
CID 54965994
3-[6-(4-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanenitrile
CID 10638668
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
CID 78794436
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014

Frequently Asked Questions

What is the IUPAC name of 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile?
The IUPAC name of 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile (CID 3125020) is 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile.
What is the SMILES notation for 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile?
The canonical SMILES for 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile is N#CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile?
The InChIKey is MPYIOSLLVFLXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4/c11-4-1-5-12-8-3-2-7(13(15)16)6-9(8)17-10(12)14/h2-3,6H,1,5H2.
What are the key properties of 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile?
3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile has a molecular weight of 233.18 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile is sourced from PubChem (CID 3125020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).