2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid

C10H14N4O4 — CID 114089880

IUPAC2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid
SMILESCNCCN(C)c1cc(C(=O)O)c([N+](=O)[O-])cn1
InChIInChI=1S/C10H14N4O4/c1-11-3-4-13(2)9-5-7(10(15)16)8(6-12-9)14(17)18/h5-6,11H,3-4H2,1-2H3,(H,15,16)
InChIKeyKCECNGMIARRWQO-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.34
Rot. Bonds6

About 2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid

2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid (PubChem CID 114089880) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid
PubChem CID114089880
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid
SMILESCNCCN(C)c1cc(C(=O)O)c([N+](=O)[O-])cn1
InChIInChI=1S/C10H14N4O4/c1-11-3-4-13(2)9-5-7(10(15)16)8(6-12-9)14(17)18/h5-6,11H,3-4H2,1-2H3,(H,15,16)
InChIKeyKCECNGMIARRWQO-UHFFFAOYSA-N
XLogP0.34
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.34
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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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid?
The IUPAC name of 2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid (CID 114089880) is 2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid.
What is the SMILES notation for 2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid?
The canonical SMILES for 2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid is CNCCN(C)c1cc(C(=O)O)c([N+](=O)[O-])cn1.
What is the InChIKey of 2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid?
The InChIKey is KCECNGMIARRWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-11-3-4-13(2)9-5-7(10(15)16)8(6-12-9)14(17)18/h5-6,11H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid?
2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(methylamino)ethyl]amino]-5-nitropyridine-4-carboxylic acid is sourced from PubChem (CID 114089880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).