3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile

C12H16N4O2 — CID 79172605

IUPAC3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C12H16N4O2/c1-4-15(8-9(2)6-13)12-5-10(3)11(7-14-12)16(17)18/h5,7,9H,4,8H2,1-3H3
InChIKeyNMEVQHYILZRPPE-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.28
Rot. Bonds5

About 3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile

3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile (PubChem CID 79172605) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile
PubChem CID79172605
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1cc(C)c([N+](=O)[O-])cn1
InChIInChI=1S/C12H16N4O2/c1-4-15(8-9(2)6-13)12-5-10(3)11(7-14-12)16(17)18/h5,7,9H,4,8H2,1-3H3
InChIKeyNMEVQHYILZRPPE-UHFFFAOYSA-N
XLogP2.28
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[(6-amino-5-nitro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 79826290
2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 79173214
(2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 124861469
3-[(6-chloro-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 54988188
3-[(5-aminopyrazin-2-yl)-ethylamino]-2-methylpropanenitrile
CID 80653025
3-(2,6-dichloro-N-ethyl-4-nitroanilino)-2-methylpropanenitrile
CID 106891217
3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile
CID 83267568
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanenitrile
CID 104507530
N-methylmethanamine;N,N,4-trimethyl-5-nitropyridin-2-amine
CID 161075001
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-4-methyl-5-nitropyridin-2-amine
CID 79176166
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile
CID 103185935
3-[ethyl-[5-(trifluoromethyl)-2-pyridinyl]amino]-2-methylpropanenitrile
CID 54988097

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile (CID 79172605) is 3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile is CCN(CC(C)C#N)c1cc(C)c([N+](=O)[O-])cn1.
What is the InChIKey of 3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile?
The InChIKey is NMEVQHYILZRPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-15(8-9(2)6-13)12-5-10(3)11(7-14-12)16(17)18/h5,7,9H,4,8H2,1-3H3.
What are the key properties of 3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile?
3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile has a molecular weight of 248.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile is sourced from PubChem (CID 79172605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).