2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid

C10H8N2O5 — CID 83859232

IUPAC2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid
SMILESCC(C(=O)O)c1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C10H8N2O5/c1-5(10(13)14)9-11-8-6(12(15)16)3-2-4-7(8)17-9/h2-5H,1H3,(H,13,14)
InChIKeyPOOHXIMMWBALCW-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.92
Rot. Bonds3

About 2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid

2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid (PubChem CID 83859232) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is 2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid
PubChem CID83859232
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid
SMILESCC(C(=O)O)c1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C10H8N2O5/c1-5(10(13)14)9-11-8-6(12(15)16)3-2-4-7(8)17-9/h2-5H,1H3,(H,13,14)
InChIKeyPOOHXIMMWBALCW-UHFFFAOYSA-N
XLogP1.92
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79881441
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883210
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 79880909
2-(4-methoxy-1,3-benzoxazol-2-yl)propanedioic acid
CID 138472648
N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884431
4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine
CID 79883760
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine
CID 79881769
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid?
The IUPAC name of 2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid (CID 83859232) is 2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid.
What is the SMILES notation for 2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid?
The canonical SMILES for 2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid is CC(C(=O)O)c1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of 2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid?
The InChIKey is POOHXIMMWBALCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-5(10(13)14)9-11-8-6(12(15)16)3-2-4-7(8)17-9/h2-5H,1H3,(H,13,14).
What are the key properties of 2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid?
2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid has a molecular weight of 236.18 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-1,3-benzoxazol-2-yl)propanoic acid is sourced from PubChem (CID 83859232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).