2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile

C11H11N5O2 — CID 63228520

IUPAC2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC(CC#N)N(C)c1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H11N5O2/c1-8(3-4-12)15(2)11-9(6-13)5-10(7-14-11)16(17)18/h5,7-8H,3H2,1-2H3
InChIKeyCSVPDNIWKXGAHY-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.60
Rot. Bonds4

About 2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile

2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile (PubChem CID 63228520) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile
PubChem CID63228520
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile
SMILESCC(CC#N)N(C)c1ncc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H11N5O2/c1-8(3-4-12)15(2)11-9(6-13)5-10(7-14-11)16(17)18/h5,7-8H,3H2,1-2H3
InChIKeyCSVPDNIWKXGAHY-UHFFFAOYSA-N
XLogP1.60
TPSA106.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
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

2-[2-hydroxypropyl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 62335404
3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile
CID 83267568
2-[3-aminopropyl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 113285817
2-[ethyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
CID 60678518
2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
CID 55037209
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
3-chloro-2-[1-cyanopropan-2-yl(methyl)amino]pyridine-4-carbonitrile
CID 107056611
3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile
CID 63228305
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 62099704
ethyl 2-[(3-cyano-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 62099895
5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708
3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile
CID 80828258

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile (CID 63228520) is 2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile is CC(CC#N)N(C)c1ncc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile?
The InChIKey is CSVPDNIWKXGAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-8(3-4-12)15(2)11-9(6-13)5-10(7-14-11)16(17)18/h5,7-8H,3H2,1-2H3.
What are the key properties of 2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile?
2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile has a molecular weight of 245.24 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 63228520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).