3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile

C10H12N4O2 — CID 63228305

IUPAC3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile
SMILESCC(CC#N)N(C)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O2/c1-8(3-5-11)13(2)9-4-6-12-7-10(9)14(15)16/h4,6-8H,3H2,1-2H3
InChIKeyYZXWFLWJKVYCKT-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.73
Rot. Bonds4

About 3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile

3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile (PubChem CID 63228305) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile
PubChem CID63228305
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile
SMILESCC(CC#N)N(C)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O2/c1-8(3-5-11)13(2)9-4-6-12-7-10(9)14(15)16/h4,6-8H,3H2,1-2H3
InChIKeyYZXWFLWJKVYCKT-UHFFFAOYSA-N
XLogP1.73
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.73
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-[(3-bromo-4-pyridinyl)-methylamino]butanenitrile
CID 104776572
3-[4-(1-hydroxyethyl)-N-methyl-2-nitroanilino]butanenitrile
CID 63223254
3-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]butanenitrile
CID 106748656
3-(5-bromo-N-methyl-2-nitroanilino)butanenitrile
CID 65341860
N,N-dimethyl-3-nitropyridin-4-amine
CID 3760629
3-[(6-amino-3-nitro-2-pyridinyl)-methylamino]butanenitrile
CID 80828258
3-[methyl-(5-methyl-4-nitro-2-pyridinyl)amino]butanenitrile
CID 83267568
(3S)-3-[N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]butanenitrile
CID 95785250
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
2-[1-cyanopropan-2-yl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 63228520
3-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile
CID 63223112

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile?
The IUPAC name of 3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile (CID 63228305) is 3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile.
What is the SMILES notation for 3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile?
The canonical SMILES for 3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile is CC(CC#N)N(C)c1ccncc1[N+](=O)[O-].
What is the InChIKey of 3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile?
The InChIKey is YZXWFLWJKVYCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-8(3-5-11)13(2)9-4-6-12-7-10(9)14(15)16/h4,6-8H,3H2,1-2H3.
What are the key properties of 3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile?
3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile has a molecular weight of 220.23 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(3-nitro-4-pyridinyl)amino]butanenitrile is sourced from PubChem (CID 63228305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).