1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

C16H15N3O4 — CID 102280738

IUPAC1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])CC1c2ccccc2CCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O4/c20-18(21)11-16-15-4-2-1-3-12(15)9-10-17(16)13-5-7-14(8-6-13)19(22)23/h1-8,16H,9-11H2
InChIKeyPXWRRIQIDYPDMK-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.98
Rot. Bonds4

About 1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline

1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 102280738) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID102280738
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])CC1c2ccccc2CCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N3O4/c20-18(21)11-16-15-4-2-1-3-12(15)9-10-17(16)13-5-7-14(8-6-13)19(22)23/h1-8,16H,9-11H2
InChIKeyPXWRRIQIDYPDMK-UHFFFAOYSA-N
XLogP2.98
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
2-[[2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 4276393
1-(fluoromethyl)-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 156774963
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
1,4-bis(4-nitrophenyl)-2,5-diphenylpiperazine
CID 101127745
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7279287
2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 164898422
1-bromo-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 146165240
10-(4-nitrophenyl)-9H-acridine
CID 12969132
2-(4-methylphenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 134951940
S-tert-butyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)ethanethioate
CID 135000085
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine
CID 790021

Frequently Asked Questions

What is the IUPAC name of 1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline (CID 102280738) is 1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])CC1c2ccccc2CCN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is PXWRRIQIDYPDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c20-18(21)11-16-15-4-2-1-3-12(15)9-10-17(16)13-5-7-14(8-6-13)19(22)23/h1-8,16H,9-11H2.
What are the key properties of 1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline?
1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 313.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 102280738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).