1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

C15H15N3O2 — CID 67142862

IUPAC1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESCC1c2ccccc2CCN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O2/c1-11-13-6-3-2-5-12(13)8-10-17(11)15-14(18(19)20)7-4-9-16-15/h2-7,9,11H,8,10H2,1H3
InChIKeyLIOVAKIMVWQQDN-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.11
Rot. Bonds2

About 1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline

1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 67142862) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
PubChem CID67142862
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
SMILESCC1c2ccccc2CCN1c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O2/c1-11-13-6-3-2-5-12(13)8-10-17(11)15-14(18(19)20)7-4-9-16-15/h2-7,9,11H,8,10H2,1H3
InChIKeyLIOVAKIMVWQQDN-UHFFFAOYSA-N
XLogP3.11
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.11
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

1-cyclopropyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 67140949
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
2-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096
2-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-nitropyridine
CID 133272284
1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline
CID 153364917
1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142625962
3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 133280198
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
2-[(2R)-2-(3-methylbutyl)piperidin-1-yl]-3-nitropyridine
CID 97014461
2-[1-(3-nitro-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61371100
1-(3-nitro-2-pyridinyl)piperidine-4-carbonitrile
CID 2806149
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline (CID 67142862) is 1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is CC1c2ccccc2CCN1c1ncccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is LIOVAKIMVWQQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-11-13-6-3-2-5-12(13)8-10-17(11)15-14(18(19)20)7-4-9-16-15/h2-7,9,11H,8,10H2,1H3.
What are the key properties of 1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline?
1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 269.30 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 67142862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).