4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile

C10H9N3O2 — CID 170800037

IUPAC4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile
SMILESCc1ncc([N+](=O)[O-])cc1C=CCC#N
InChIInChI=1S/C10H9N3O2/c1-8-9(4-2-3-5-11)6-10(7-12-8)13(14)15/h2,4,6-7H,3H2,1H3
InChIKeyQEYBUKNRUDFRFH-UHFFFAOYSA-N
MW203.20 g/mol
LogP2.23
Rot. Bonds3

About 4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile

4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile (PubChem CID 170800037) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile
PubChem CID170800037
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile
SMILESCc1ncc([N+](=O)[O-])cc1C=CCC#N
InChIInChI=1S/C10H9N3O2/c1-8-9(4-2-3-5-11)6-10(7-12-8)13(14)15/h2,4,6-7H,3H2,1H3
InChIKeyQEYBUKNRUDFRFH-UHFFFAOYSA-N
XLogP2.23
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800160
4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800303
3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine
CID 169477652
3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile
CID 170800296
4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile
CID 170800343
4-(6-amino-4-methyl-3-pyridinyl)but-3-enenitrile
CID 170799339
2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine
CID 170499473
2-(5-nitropyrimidin-2-yl)acetonitrile
CID 63204082
4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
CID 170800367
N-[3-(2-methoxy-5-nitro-3-pyridinyl)prop-2-enyl]acetamide
CID 169466073
2-chloro-5-nitropyridine-3-carbaldehyde
CID 88905670
3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
CID 169455515

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile?
The IUPAC name of 4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile (CID 170800037) is 4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile.
What is the SMILES notation for 4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile?
The canonical SMILES for 4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile is Cc1ncc([N+](=O)[O-])cc1C=CCC#N.
What is the InChIKey of 4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile?
The InChIKey is QEYBUKNRUDFRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-8-9(4-2-3-5-11)6-10(7-12-8)13(14)15/h2,4,6-7H,3H2,1H3.
What are the key properties of 4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile?
4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile has a molecular weight of 203.20 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile is sourced from PubChem (CID 170800037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).