4-(2-methylpropyl)-3-nitropyridine

C9H12N2O2 — CID 165439022

IUPAC4-(2-methylpropyl)-3-nitropyridine
SMILESCC(C)Cc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-7(2)5-8-3-4-10-6-9(8)11(12)13/h3-4,6-7H,5H2,1-2H3
InChIKeyDWZKQIZOSPTPIY-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.19
Rot. Bonds3

About 4-(2-methylpropyl)-3-nitropyridine

4-(2-methylpropyl)-3-nitropyridine (PubChem CID 165439022) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-nitropyridine.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-nitropyridine
PubChem CID165439022
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-(2-methylpropyl)-3-nitropyridine
SMILESCC(C)Cc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-7(2)5-8-3-4-10-6-9(8)11(12)13/h3-4,6-7H,5H2,1-2H3
InChIKeyDWZKQIZOSPTPIY-UHFFFAOYSA-N
XLogP2.19
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-ethyl-1-(3-nitro-4-pyridinyl)pentan-2-amine
CID 63198594
4-tert-butyl-3-nitropyridine
CID 59463874
5-methyl-3-(3-nitro-4-pyridinyl)hex-2-en-1-ol
CID 174635894
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876
N-(5-methylhexyl)-3-nitropyridin-4-amine
CID 79003361
2-(3-nitro-4-pyridinyl)pentan-3-amine
CID 63548618
N-(3-ethylpentan-2-yl)-3-nitropyridin-4-amine
CID 63838871
3-nitro-N-pentan-2-ylpyridin-4-amine
CID 43114081
3-[(3-nitro-4-pyridinyl)sulfanyl]butan-1-ol
CID 66136072
1-[4-(2-methylpropyl)-3-pyridinyl]ethanamine
CID 82409851
N,N-dimethyl-3-nitropyridin-4-amine
CID 3760629
4-methyl-3-(3-nitro-4-pyridinyl)pentan-2-ol
CID 63201464

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-nitropyridine?
The IUPAC name of 4-(2-methylpropyl)-3-nitropyridine (CID 165439022) is 4-(2-methylpropyl)-3-nitropyridine.
What is the SMILES notation for 4-(2-methylpropyl)-3-nitropyridine?
The canonical SMILES for 4-(2-methylpropyl)-3-nitropyridine is CC(C)Cc1ccncc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methylpropyl)-3-nitropyridine?
The InChIKey is DWZKQIZOSPTPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-7(2)5-8-3-4-10-6-9(8)11(12)13/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 4-(2-methylpropyl)-3-nitropyridine?
4-(2-methylpropyl)-3-nitropyridine has a molecular weight of 180.21 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-nitropyridine is sourced from PubChem (CID 165439022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).