2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid

C11H10N2O5 — CID 57222165

IUPAC2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESO=C(O)CC1C=C(c2cccc([N+](=O)[O-])c2)NO1
InChIInChI=1S/C11H10N2O5/c14-11(15)6-9-5-10(12-18-9)7-2-1-3-8(4-7)13(16)17/h1-5,9,12H,6H2,(H,14,15)
InChIKeyHYFIDMVKYMJUON-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.31
Rot. Bonds4

About 2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid

2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid (PubChem CID 57222165) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
PubChem CID57222165
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
SMILESO=C(O)CC1C=C(c2cccc([N+](=O)[O-])c2)NO1
InChIInChI=1S/C11H10N2O5/c14-11(15)6-9-5-10(12-18-9)7-2-1-3-8(4-7)13(16)17/h1-5,9,12H,6H2,(H,14,15)
InChIKeyHYFIDMVKYMJUON-UHFFFAOYSA-N
XLogP1.31
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
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

Butanoic acid, 2-[(3-nitrophenyl)methylene]-, (E)-
CID 6059692
2-[(3-Nitrophenyl)methylidene]propanedioic acid
CID 4202587
(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
CID 11333795
alpha-Ethyl-3-nitrocinnamic acid
CID 5357371
2-Ethyl-3-(3-nitrophenyl)propenoic acid
CID 99010
Isopropyl 2-(3-nitrobenzylidene)acetoacetate
CID 2306881
[[2-(4-Fluoro-3-nitrophenyl)acetyl]amino] 3-hydroxybutanoate
CID 175082755
(E,4S)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
CID 9899475
ethyl (E,3S)-3-hydroxy-5-(4-nitrophenyl)pent-4-enoate
CID 135059005
(4E)-2-fluoro-5-(3-nitrophenyl)pent-4-enoic acid
CID 168021851
(2Z)-2-[(3-nitrophenyl)methylidene]pent-4-enoic acid
CID 820521
2-[(3-Nitrophenyl)methylidene]pent-4-enoic acid
CID 820520

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid (CID 57222165) is 2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid is O=C(O)CC1C=C(c2cccc([N+](=O)[O-])c2)NO1.
What is the InChIKey of 2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
The InChIKey is HYFIDMVKYMJUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c14-11(15)6-9-5-10(12-18-9)7-2-1-3-8(4-7)13(16)17/h1-5,9,12H,6H2,(H,14,15).
What are the key properties of 2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid?
2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid has a molecular weight of 250.21 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 57222165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).