7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione

C16H20BrNO2 — CID 114876177

IUPAC7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
SMILESCCC(C)CC(Br)c1ccc2c(c1)C(=O)N(C)C(=O)C2
InChIInChI=1S/C16H20BrNO2/c1-4-10(2)7-14(17)12-6-5-11-9-15(19)18(3)16(20)13(11)8-12/h5-6,8,10,14H,4,7,9H2,1-3H3
InChIKeyAWNGGLAZHWHOPI-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.71
Rot. Bonds4

About 7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione

7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 114876177) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID114876177
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
SMILESCCC(C)CC(Br)c1ccc2c(c1)C(=O)N(C)C(=O)C2
InChIInChI=1S/C16H20BrNO2/c1-4-10(2)7-14(17)12-6-5-11-9-15(19)18(3)16(20)13(11)8-12/h5-6,8,10,14H,4,7,9H2,1-3H3
InChIKeyAWNGGLAZHWHOPI-UHFFFAOYSA-N
XLogP3.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

7-(1-chloro-2,2-dimethylbutyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 63105791
7-(1-bromo-2-methylsulfonylpropyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 104521589
7-(1-hydroxy-2-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione
CID 63104651
5-(1-bromo-3-methylpentyl)-2,3-dihydro-1H-indene
CID 114876125
2-methyl-7-[2,2,2-trifluoro-1-(methylamino)ethyl]-4H-isoquinoline-1,3-dione
CID 63095739
7-[amino(cyclobutyl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63095557
7-[cyclopentyl(hydroxy)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 63107443
7-[bromo-(5-methyloxolan-3-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
CID 114826983
3-bromo-4-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)-4-oxobutanoic acid
CID 79782415
5-amino-5-(2-methyl-1,3-dioxo-4H-isoquinolin-7-yl)pentanoic acid
CID 63106874
5-(1-bromo-3-methylpentyl)-1,3-dihydrobenzimidazol-2-one
CID 114876107
5-(1-bromoethyl)-2-methylisoindole-1,3-dione
CID 22079958

Frequently Asked Questions

What is the IUPAC name of 7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione (CID 114876177) is 7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione is CCC(C)CC(Br)c1ccc2c(c1)C(=O)N(C)C(=O)C2.
What is the InChIKey of 7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is AWNGGLAZHWHOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-4-10(2)7-14(17)12-6-5-11-9-15(19)18(3)16(20)13(11)8-12/h5-6,8,10,14H,4,7,9H2,1-3H3.
What are the key properties of 7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione?
7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 338.25 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bromo-3-methylpentyl)-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 114876177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).