3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide

C11H8ClN3O4 — CID 104600434

IUPAC3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ccno1)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H8ClN3O4/c12-9-3-1-2-8(10(9)15(17)18)11(16)13-6-7-4-5-14-19-7/h1-5H,6H2,(H,13,16)
InChIKeyXIRTYQDTUANXHB-UHFFFAOYSA-N
MW281.65 g/mol
LogP2.17
Rot. Bonds4

About 3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide

3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide (PubChem CID 104600434) has the molecular formula C11H8ClN3O4 and a molecular weight of 281.65 g/mol. Its IUPAC name is 3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
PubChem CID104600434
Molecular FormulaC11H8ClN3O4
Molecular Weight281.65 g/mol
Exact Mass281.02
IUPAC Name3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ccno1)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H8ClN3O4/c12-9-3-1-2-8(10(9)15(17)18)11(16)13-6-7-4-5-14-19-7/h1-5H,6H2,(H,13,16)
InChIKeyXIRTYQDTUANXHB-UHFFFAOYSA-N
XLogP2.17
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.65
LogP ≤ 52.17
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

3-chloro-2-nitro-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 79833326
3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
CID 79818120
3-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-nitrobenzamide
CID 79831298
3-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 79831310
2-chloro-N-(1,2-oxazol-5-ylmethyl)pyridine-3-carboxamide
CID 104600464
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridine-3-carboxamide
CID 114185998
3-chloro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitrobenzamide
CID 79832472
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
2-fluoro-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 104600341
2-(3-hydroxyprop-1-ynyl)-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106422353
N-(1,2-oxazol-5-ylmethyl)-2-sulfanylbenzamide
CID 106423406
2-bromo-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106415796

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide?
The IUPAC name of 3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide (CID 104600434) is 3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide is O=C(NCc1ccno1)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide?
The InChIKey is XIRTYQDTUANXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4/c12-9-3-1-2-8(10(9)15(17)18)11(16)13-6-7-4-5-14-19-7/h1-5H,6H2,(H,13,16).
What are the key properties of 3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide?
3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide has a molecular weight of 281.65 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide is sourced from PubChem (CID 104600434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).