6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid

C12H14N4O5 — CID 102889214

IUPAC6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid
SMILESCN1CCCN(c2nc(C(=O)O)ccc2[N+](=O)[O-])CC1=O
InChIInChI=1S/C12H14N4O5/c1-14-5-2-6-15(7-10(14)17)11-9(16(20)21)4-3-8(13-11)12(18)19/h3-4H,2,5-7H2,1H3,(H,18,19)
InChIKeyDJSGDASFWJBAAO-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.36
Rot. Bonds3

About 6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid

6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid (PubChem CID 102889214) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid
PubChem CID102889214
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid
SMILESCN1CCCN(c2nc(C(=O)O)ccc2[N+](=O)[O-])CC1=O
InChIInChI=1S/C12H14N4O5/c1-14-5-2-6-15(7-10(14)17)11-9(16(20)21)4-3-8(13-11)12(18)19/h3-4H,2,5-7H2,1H3,(H,18,19)
InChIKeyDJSGDASFWJBAAO-UHFFFAOYSA-N
XLogP0.36
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.36
H-Bond Donors ≤ 51
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

6-(azepan-1-yl)-5-nitropyridine-2-carboxylic acid
CID 114403402
5-nitro-6-(1,4-oxazepan-4-yl)pyridine-2-carboxylic acid
CID 114404068
6-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 104967595
5-nitro-6-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 114404077
6-[4-(1-hydroxyethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 106836186
4-[4-(1-hydroxyethyl)-2-nitrophenyl]-1-methyl-1,4-diazepan-2-one
CID 102889540
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-nitropyridine-2-carboxylic acid
CID 114404310
6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyridine-2-carboxylic acid
CID 114404163
5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid
CID 64693010
methyl 6-(4-methylpiperazin-1-yl)-5-nitropyridine-2-carboxylate
CID 114403379
4-(6-amino-5-nitropyrimidin-4-yl)-1-methyl-1,4-diazepan-2-one
CID 102887830
5-nitro-6-(3-nitropyrazol-1-yl)pyridine-2-carboxylic acid
CID 114403073

Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid (CID 102889214) is 6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid is CN1CCCN(c2nc(C(=O)O)ccc2[N+](=O)[O-])CC1=O.
What is the InChIKey of 6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid?
The InChIKey is DJSGDASFWJBAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-14-5-2-6-15(7-10(14)17)11-9(16(20)21)4-3-8(13-11)12(18)19/h3-4H,2,5-7H2,1H3,(H,18,19).
What are the key properties of 6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid?
6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-3-oxo-1,4-diazepan-1-yl)-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 102889214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).