2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile

C13H18N4O3 — CID 80711519

IUPAC2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile
SMILESCC(C)CCOCCNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-10(2)4-7-20-8-6-16-13-12(17(18)19)11(9-14)3-5-15-13/h3,5,10H,4,6-8H2,1-2H3,(H,15,16)
InChIKeyRUJNDFMNZHSZGD-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.34
Rot. Bonds8

About 2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile

2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile (PubChem CID 80711519) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile
PubChem CID80711519
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile
SMILESCC(C)CCOCCNc1nccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O3/c1-10(2)4-7-20-8-6-16-13-12(17(18)19)11(9-14)3-5-15-13/h3,5,10H,4,6-8H2,1-2H3,(H,15,16)
InChIKeyRUJNDFMNZHSZGD-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

2-((5-Nitro-2-pyridyl)amino)ethanol
CID 97005
2-[Bis(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
CID 2882046
4-{5-Nitro-3-methyl-2-pyridinyl}morpholine
CID 4183387
N-[3-(4-morpholinyl)propyl]-5-nitro-2-pyridinamine
CID 2848698
2-(3-Methoxypropylamino)-5-nitropyridine
CID 141255
N6-(4-methylpyridin-2-yl)-N2-(2-morpholinoethyl)-3-nitropyridine-2,6-diamine
CID 155804527
2-Anilino-5-nitronicotinonitrile
CID 3376058
4-{5-Nitro-4-methyl-2-pyridinyl}morpholine
CID 5110550
Pyridine, 2-((2-methoxyethyl)amino)-5-nitro-
CID 96873
Ethyl 2-[(3-cyano-5-nitropyridin-2-yl)amino]acetate
CID 3786368
2-(2,3-Dihydroxypropylamino)-5-nitro-3-pyridinecarbonitrile
CID 4668964
Ethyl 2-[(5-nitropyridin-2-yl)amino]acetate
CID 53211378

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile (CID 80711519) is 2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile is CC(C)CCOCCNc1nccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile?
The InChIKey is RUJNDFMNZHSZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-10(2)4-7-20-8-6-16-13-12(17(18)19)11(9-14)3-5-15-13/h3,5,10H,4,6-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile?
2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-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 2-[2-(3-methylbutoxy)ethylamino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 80711519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).