4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine

C15H16N2O3 — CID 175048104

IUPAC4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine
SMILESCC(C)Oc1cc(Cc2ccncc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-11(2)20-15-10-13(3-4-14(15)17(18)19)9-12-5-7-16-8-6-12/h3-8,10-11H,9H2,1-2H3
InChIKeyZJOOKVFFOBIGGV-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.37
Rot. Bonds5

About 4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine

4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine (PubChem CID 175048104) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine.

Molecular Properties

Compound Name4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine
PubChem CID175048104
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine
SMILESCC(C)Oc1cc(Cc2ccncc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-11(2)20-15-10-13(3-4-14(15)17(18)19)9-12-5-7-16-8-6-12/h3-8,10-11H,9H2,1-2H3
InChIKeyZJOOKVFFOBIGGV-UHFFFAOYSA-N
XLogP3.37
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.37
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-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
N,3,3-trimethyl-1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-amine
CID 83003499
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
CID 83013412
N-methyl-1-[4-nitro-3-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 62115688
4-(2-chloro-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013415
4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013499
1-cyclopropyl-N-ethyl-2-(4-nitro-3-propan-2-yloxyphenyl)ethanamine
CID 83003504
N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine
CID 83013249
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine?
The IUPAC name of 4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine (CID 175048104) is 4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine.
What is the SMILES notation for 4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine?
The canonical SMILES for 4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine is CC(C)Oc1cc(Cc2ccncc2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine?
The InChIKey is ZJOOKVFFOBIGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-11(2)20-15-10-13(3-4-14(15)17(18)19)9-12-5-7-16-8-6-12/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine?
4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine has a molecular weight of 272.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine is sourced from PubChem (CID 175048104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).