(1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline

C11H12N2O2 — CID 92856475

IUPAC(1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline
SMILESCN1C=Cc2ccccc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H12N2O2/c1-12-7-6-9-4-2-3-5-10(9)11(12)8-13(14)15/h2-7,11H,8H2,1H3/t11-/m1/s1
InChIKeyYMIXPQDJQDJFKQ-LLVKDONJSA-N
MW204.23 g/mol
LogP1.92
Rot. Bonds2

About (1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline

(1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline (PubChem CID 92856475) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is (1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline
PubChem CID92856475
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name(1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline
SMILESCN1C=Cc2ccccc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C11H12N2O2/c1-12-7-6-9-4-2-3-5-10(9)11(12)8-13(14)15/h2-7,11H,8H2,1H3/t11-/m1/s1
InChIKeyYMIXPQDJQDJFKQ-LLVKDONJSA-N
XLogP1.92
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.92
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

1-[(4-methoxy-5-methyl-2-nitrophenyl)methyl]-2-methyl-1H-isoquinoline
CID 10403977
(1R)-1-(nitromethyl)-3-phenyl-2-[(1S)-1-phenylethyl]-1H-isoquinoline
CID 102393345
(1S)-2-[(2,6-dichlorophenyl)methyl]-1-(nitromethyl)-1,2-dihydroisoquinolin-2-ium
CID 6919601
5-methoxy-4-methyl-2-[(2-methyl-1H-isoquinolin-1-yl)methyl]aniline
CID 10266475
2-methyl-1-[2-(4-nitrophenoxy)ethyl]-1,3-dihydro-2-benzazepine
CID 91269344
CID 59816270
CID 59816270
1-(nitromethyl)-2,3-dihydro-1H-isoindole
CID 57309014
1-(nitromethyl)-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 102280738
3-(nitromethyl)-2,3-dihydro-1H-inden-1-ol
CID 130114095
1-[1-[[3-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-isoquinolin-2-yl]ethanone
CID 154841375
4-(nitromethyl)-2,3-diphenyl-4H-quinazoline
CID 135070641
1,2-bis(prop-2-enyl)-1H-isoquinoline
CID 15472971

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline?
The IUPAC name of (1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline (CID 92856475) is (1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline.
What is the SMILES notation for (1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline?
The canonical SMILES for (1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline is CN1C=Cc2ccccc2[C@H]1C[N+](=O)[O-].
What is the InChIKey of (1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline?
The InChIKey is YMIXPQDJQDJFKQ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-12-7-6-9-4-2-3-5-10(9)11(12)8-13(14)15/h2-7,11H,8H2,1H3/t11-/m1/s1.
What are the key properties of (1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline?
(1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline has a molecular weight of 204.23 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-(nitromethyl)-1H-isoquinoline is sourced from PubChem (CID 92856475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).