2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide

C12H12N4O4 — CID 115677738

IUPAC2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide
SMILESCc1cc(CNC(=O)c2cccc([N+](=O)[O-])c2N)no1
InChIInChI=1S/C12H12N4O4/c1-7-5-8(15-20-7)6-14-12(17)9-3-2-4-10(11(9)13)16(18)19/h2-5H,6,13H2,1H3,(H,14,17)
InChIKeyDOPDEHKYGGOBSN-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.40
Rot. Bonds4

About 2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide

2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide (PubChem CID 115677738) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide
PubChem CID115677738
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide
SMILESCc1cc(CNC(=O)c2cccc([N+](=O)[O-])c2N)no1
InChIInChI=1S/C12H12N4O4/c1-7-5-8(15-20-7)6-14-12(17)9-3-2-4-10(11(9)13)16(18)19/h2-5H,6,13H2,1H3,(H,14,17)
InChIKeyDOPDEHKYGGOBSN-UHFFFAOYSA-N
XLogP1.40
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 115548682
3-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 79831310
4-hydrazinyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide
CID 62237359
2-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866508
2-amino-N-[(4-methyl-3-pyridinyl)methyl]-3-nitrobenzamide
CID 114957471
2-amino-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 112696758
2-amino-4-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 79722571
2-amino-4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 63110385
5-amino-1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazole-4-carboxamide
CID 115330671
2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
CID 115678977
N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide
CID 46466364
3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyridine-2-carboxamide
CID 113447693

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide (CID 115677738) is 2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide is Cc1cc(CNC(=O)c2cccc([N+](=O)[O-])c2N)no1.
What is the InChIKey of 2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is DOPDEHKYGGOBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-7-5-8(15-20-7)6-14-12(17)9-3-2-4-10(11(9)13)16(18)19/h2-5H,6,13H2,1H3,(H,14,17).
What are the key properties of 2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide?
2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 276.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 115677738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).