2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide

C13H12N4O4 — CID 103749147

IUPAC2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide
SMILESCc1nccc(CNC(=O)c2cccc([N+](=O)[O-])c2O)n1
InChIInChI=1S/C13H12N4O4/c1-8-14-6-5-9(16-8)7-15-13(19)10-3-2-4-11(12(10)18)17(20)21/h2-6,18H,7H2,1H3,(H,15,19)
InChIKeySVBDJDHZLTYQBY-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.33
Rot. Bonds4

About 2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide

2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide (PubChem CID 103749147) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide
PubChem CID103749147
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide
SMILESCc1nccc(CNC(=O)c2cccc([N+](=O)[O-])c2O)n1
InChIInChI=1S/C13H12N4O4/c1-8-14-6-5-9(16-8)7-15-13(19)10-3-2-4-11(12(10)18)17(20)21/h2-6,18H,7H2,1H3,(H,15,19)
InChIKeySVBDJDHZLTYQBY-UHFFFAOYSA-N
XLogP1.33
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-amino-N-[(2-methylpyrimidin-4-yl)methyl]-2-nitrobenzamide
CID 62161384
2-hydroxy-3-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 103800073
2-hydroxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 103746398
2-hydroxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-nitrobenzamide
CID 103800333
2-chloro-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitrobenzamide
CID 61052943
3-fluoro-2-hydrazinyl-N-[(2-methylpyrimidin-4-yl)methyl]benzamide
CID 62660449
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 61015565
N-[(2-methylpyrimidin-4-yl)methyl]-2-methylsulfonylbenzamide
CID 60537589
N-[(3-ethylthiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
CID 103800416
2-nitro-N-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]benzamide
CID 122352192
2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
CID 103746299
1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 75523773

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide (CID 103749147) is 2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide is Cc1nccc(CNC(=O)c2cccc([N+](=O)[O-])c2O)n1.
What is the InChIKey of 2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide?
The InChIKey is SVBDJDHZLTYQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-8-14-6-5-9(16-8)7-15-13(19)10-3-2-4-11(12(10)18)17(20)21/h2-6,18H,7H2,1H3,(H,15,19).
What are the key properties of 2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide?
2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide has a molecular weight of 288.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(2-methylpyrimidin-4-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 103749147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).