6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid

C12H18N4O4 — CID 81438518

IUPAC6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid
SMILESCC(C)N(C)CCNc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-8(2)15(3)5-4-13-11-10(16(19)20)6-9(7-14-11)12(17)18/h6-8H,4-5H2,1-3H3,(H,13,14)(H,17,18)
InChIKeyMRUVRTABVUHLBA-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.44
Rot. Bonds7

About 6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid

6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid (PubChem CID 81438518) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid
PubChem CID81438518
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid
SMILESCC(C)N(C)CCNc1ncc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-8(2)15(3)5-4-13-11-10(16(19)20)6-9(7-14-11)12(17)18/h6-8H,4-5H2,1-3H3,(H,13,14)(H,17,18)
InChIKeyMRUVRTABVUHLBA-UHFFFAOYSA-N
XLogP1.44
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.44
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 6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid (CID 81438518) is 6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid is CC(C)N(C)CCNc1ncc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid?
The InChIKey is MRUVRTABVUHLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-8(2)15(3)5-4-13-11-10(16(19)20)6-9(7-14-11)12(17)18/h6-8H,4-5H2,1-3H3,(H,13,14)(H,17,18).
What are the key properties of 6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid?
6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[methyl(propan-2-yl)amino]ethylamino]-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81438518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).