N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

C16H13N3O5 — CID 2975122

IUPACN-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)oc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O5/c20-15(17-11-4-3-5-12(10-11)19(22)23)8-9-18-13-6-1-2-7-14(13)24-16(18)21/h1-7,10H,8-9H2,(H,17,20)
InChIKeyJHKHMPDHFRHADU-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.53
Rot. Bonds5

About N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (PubChem CID 2975122) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
PubChem CID2975122
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC NameN-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
SMILESO=C(CCn1c(=O)oc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O5/c20-15(17-11-4-3-5-12(10-11)19(22)23)8-9-18-13-6-1-2-7-14(13)24-16(18)21/h1-7,10H,8-9H2,(H,17,20)
InChIKeyJHKHMPDHFRHADU-UHFFFAOYSA-N
XLogP2.53
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
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 N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The IUPAC name of N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide (CID 2975122) is N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide.
What is the SMILES notation for N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The canonical SMILES for N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is O=C(CCn1c(=O)oc2ccccc21)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
The InChIKey is JHKHMPDHFRHADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-15(17-11-4-3-5-12(10-11)19(22)23)8-9-18-13-6-1-2-7-14(13)24-16(18)21/h1-7,10H,8-9H2,(H,17,20).
What are the key properties of N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide?
N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide has a molecular weight of 327.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide is sourced from PubChem (CID 2975122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).