7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one

C13H14N2O3S — CID 103073993

IUPAC7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one
SMILESC=C(CS)CN1CCc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C13H14N2O3S/c1-9(8-19)7-14-5-4-10-2-3-11(15(17)18)6-12(10)13(14)16/h2-3,6,19H,1,4-5,7-8H2
InChIKeyODUMFZWYFNBIKJ-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.08
Rot. Bonds4

About 7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one

7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 103073993) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one
PubChem CID103073993
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one
SMILESC=C(CS)CN1CCc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C13H14N2O3S/c1-9(8-19)7-14-5-4-10-2-3-11(15(17)18)6-12(10)13(14)16/h2-3,6,19H,1,4-5,7-8H2
InChIKeyODUMFZWYFNBIKJ-UHFFFAOYSA-N
XLogP2.08
TPSA63.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid
CID 77022800
2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 59621128
1-[(2R)-2-hydroxy-3-(6-nitro-2,3-dihydroindol-1-yl)propyl]pyrrolidin-2-one
CID 99777481
6-nitro-2-phosphanyl-3,4-dihydroisoquinolin-1-one
CID 58851470
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
3-nitro-9,10-dihydrophenanthrene
CID 614448
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
N,N-dimethyl-2-(6-nitro-2,3-dihydroindol-1-yl)ethanamine
CID 18914093
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2346726
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
CID 57416161

Frequently Asked Questions

What is the IUPAC name of 7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one (CID 103073993) is 7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one is C=C(CS)CN1CCc2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ODUMFZWYFNBIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9(8-19)7-14-5-4-10-2-3-11(15(17)18)6-12(10)13(14)16/h2-3,6,19H,1,4-5,7-8H2.
What are the key properties of 7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one?
7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 278.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 103073993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).