6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine

C16H20N2O3 — CID 123767310

IUPAC6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine
SMILESCOc1cc(C2=CC(C(C)(C)C)=NCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O3/c1-16(2,3)15-10-12(7-8-17-15)11-5-6-13(18(19)20)14(9-11)21-4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyCQZNVCCFRXYEJF-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.88
Rot. Bonds3

About 6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine

6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine (PubChem CID 123767310) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine.

Molecular Properties

Compound Name6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine
PubChem CID123767310
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine
SMILESCOc1cc(C2=CC(C(C)(C)C)=NCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O3/c1-16(2,3)15-10-12(7-8-17-15)11-5-6-13(18(19)20)14(9-11)21-4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyCQZNVCCFRXYEJF-UHFFFAOYSA-N
XLogP3.88
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.88
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-(3-methoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 57416165
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
2-(3-methoxy-4-nitrophenyl)-1,3,4-thiadiazole
CID 175603855
1-[4-(3-methoxy-4-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 118464905
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
3-(3-methoxy-4-nitrophenyl)-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 110187666
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine?
The IUPAC name of 6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine (CID 123767310) is 6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine.
What is the SMILES notation for 6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine?
The canonical SMILES for 6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine is COc1cc(C2=CC(C(C)(C)C)=NCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine?
The InChIKey is CQZNVCCFRXYEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)15-10-12(7-8-17-15)11-5-6-13(18(19)20)14(9-11)21-4/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine?
6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine has a molecular weight of 288.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(3-methoxy-4-nitrophenyl)-2,3-dihydropyridine is sourced from PubChem (CID 123767310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).