6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile

C13H18N4O3 — CID 103577984

IUPAC6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile
SMILESCC(C)COCCCNc1ccc([N+](=O)[O-])c(C#N)n1
InChIInChI=1S/C13H18N4O3/c1-10(2)9-20-7-3-6-15-13-5-4-12(17(18)19)11(8-14)16-13/h4-5,10H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyZRFPTELEJDLQNE-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.34
Rot. Bonds8

About 6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile

6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile (PubChem CID 103577984) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile
PubChem CID103577984
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile
SMILESCC(C)COCCCNc1ccc([N+](=O)[O-])c(C#N)n1
InChIInChI=1S/C13H18N4O3/c1-10(2)9-20-7-3-6-15-13-5-4-12(17(18)19)11(8-14)16-13/h4-5,10H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyZRFPTELEJDLQNE-UHFFFAOYSA-N
XLogP2.34
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile
CID 103472204
N-(3-ethoxypropyl)-6-methyl-5-nitropyridin-2-amine
CID 80719198
N-ethyl-6-[2-(2-methylpropoxy)ethoxy]-5-nitropyridin-2-amine
CID 106451264
6-[(4-ethylcyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471316
6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103472001
6-methyl-5-nitro-N-(3-propoxypropyl)pyridin-2-amine
CID 82944671
6-[2-[cyclopropyl(ethyl)amino]ethylamino]-3-nitropyridine-2-carbonitrile
CID 103578006
6-(3-morpholin-4-ylpropylamino)-3-nitropyridine-2-carbonitrile
CID 103471217
2-N-(3-ethoxypropyl)-3-nitro-6-N-propylpyridine-2,6-diamine
CID 80771809
3-nitro-6-[3-(2-oxopyrrolidin-1-yl)propylamino]pyridine-2-carbonitrile
CID 133499948
6-methyl-2-[3-(2-methylpropoxy)propylamino]pyridine-3-carbonitrile
CID 103801614
N-[3-(2-methylpropoxy)propyl]-6-nitropyridin-3-amine
CID 103604292

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile (CID 103577984) is 6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile is CC(C)COCCCNc1ccc([N+](=O)[O-])c(C#N)n1.
What is the InChIKey of 6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile?
The InChIKey is ZRFPTELEJDLQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-10(2)9-20-7-3-6-15-13-5-4-12(17(18)19)11(8-14)16-13/h4-5,10H,3,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of 6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile?
6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methylpropoxy)propylamino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103577984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).