6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile

C13H18N4O3 — CID 103578070

IUPAC6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile
SMILESCCC(CC)(CO)CNc1ccc([N+](=O)[O-])c(C#N)n1
InChIInChI=1S/C13H18N4O3/c1-3-13(4-2,9-18)8-15-12-6-5-11(17(19)20)10(7-14)16-12/h5-6,18H,3-4,8-9H2,1-2H3,(H,15,16)
InChIKeyZAEYVMJBHSRHLM-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.07
Rot. Bonds7

About 6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile

6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile (PubChem CID 103578070) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile
PubChem CID103578070
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile
SMILESCCC(CC)(CO)CNc1ccc([N+](=O)[O-])c(C#N)n1
InChIInChI=1S/C13H18N4O3/c1-3-13(4-2,9-18)8-15-12-6-5-11(17(19)20)10(7-14)16-12/h5-6,18H,3-4,8-9H2,1-2H3,(H,15,16)
InChIKeyZAEYVMJBHSRHLM-UHFFFAOYSA-N
XLogP2.07
TPSA112.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.07
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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Related Compounds

6-[(2-amino-2-ethylbutyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472571
2-[(6-cyano-5-nitro-2-pyridinyl)amino]-N-propylacetamide
CID 103471269
3-[(6-cyano-5-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170824
6-[(4-ethylcyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471316
6-(3,3-dimethylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103472001
6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471774
5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid
CID 106256993
2-ethyl-2-[(4-nitroanilino)methyl]butan-1-ol
CID 81413516
2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol
CID 106258324
6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103472658
6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471499
6-[2-[cyclopropyl(ethyl)amino]ethylamino]-3-nitropyridine-2-carbonitrile
CID 103578006

Frequently Asked Questions

What is the IUPAC name of 6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile (CID 103578070) is 6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile is CCC(CC)(CO)CNc1ccc([N+](=O)[O-])c(C#N)n1.
What is the InChIKey of 6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile?
The InChIKey is ZAEYVMJBHSRHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-3-13(4-2,9-18)8-15-12-6-5-11(17(19)20)10(7-14)16-12/h5-6,18H,3-4,8-9H2,1-2H3,(H,15,16).
What are the key properties of 6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile?
6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile has a molecular weight of 278.31 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103578070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).