(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one

C10H10N2O3 — CID 10798306

IUPAC(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
SMILESC[C@H]1Cc2ccc([N+](=O)[O-])cc2C(=O)N1
InChIInChI=1S/C10H10N2O3/c1-6-4-7-2-3-8(12(14)15)5-9(7)10(13)11-6/h2-3,5-6H,4H2,1H3,(H,11,13)/t6-/m0/s1
InChIKeyDKFALZDHVIWUNZ-LURJTMIESA-N
MW206.20 g/mol
LogP1.27
Rot. Bonds1

About (3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one

(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 10798306) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is (3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID10798306
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
SMILESC[C@H]1Cc2ccc([N+](=O)[O-])cc2C(=O)N1
InChIInChI=1S/C10H10N2O3/c1-6-4-7-2-3-8(12(14)15)5-9(7)10(13)11-6/h2-3,5-6H,4H2,1H3,(H,11,13)/t6-/m0/s1
InChIKeyDKFALZDHVIWUNZ-LURJTMIESA-N
XLogP1.27
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
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

(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
2-ethyl-6-nitro-2,3-dihydroinden-1-one
CID 154553846
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 7060373
8-nitro-5,11-dihydrobenzo[c][1]benzazepin-6-one
CID 20813911
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(2R)-2-methyl-5-nitro-2,3-dihydroinden-1-one
CID 124630134
3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 10242083
2,6-dinitro-9H-fluorene
CID 3582885
(4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one
CID 7070787
4-fluoro-3-methyl-6-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 118098671

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of (3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one (CID 10798306) is (3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for (3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for (3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one is C[C@H]1Cc2ccc([N+](=O)[O-])cc2C(=O)N1.
What is the InChIKey of (3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is DKFALZDHVIWUNZ-LURJTMIESA-N. The full InChI is InChI=1S/C10H10N2O3/c1-6-4-7-2-3-8(12(14)15)5-9(7)10(13)11-6/h2-3,5-6H,4H2,1H3,(H,11,13)/t6-/m0/s1.
What are the key properties of (3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one?
(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 206.20 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 10798306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).