N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

C16H22BrN3O3 — CID 10430084

IUPACN-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCCC(C)CN1CCc2c(c(Br)cc([N+](=O)[O-])c2NC(C)=O)C1
InChIInChI=1S/C16H22BrN3O3/c1-4-10(2)8-19-6-5-12-13(9-19)14(17)7-15(20(22)23)16(12)18-11(3)21/h7,10H,4-6,8-9H2,1-3H3,(H,18,21)
InChIKeyHWIKGVCBJACYFA-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.72
Rot. Bonds5

About N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 10430084) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound NameN-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID10430084
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC NameN-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESCCC(C)CN1CCc2c(c(Br)cc([N+](=O)[O-])c2NC(C)=O)C1
InChIInChI=1S/C16H22BrN3O3/c1-4-10(2)8-19-6-5-12-13(9-19)14(17)7-15(20(22)23)16(12)18-11(3)21/h7,10H,4-6,8-9H2,1-3H3,(H,18,21)
InChIKeyHWIKGVCBJACYFA-UHFFFAOYSA-N
XLogP3.72
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
CID 10042379
N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 11325213
5-bromo-2-butan-2-yl-8-nitro-3,4-dihydro-1H-isoquinoline
CID 10470810
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride
CID 67802248
8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 21253062
4-[[(2R)-butan-2-yl]amino]-3,5-dinitrobenzoate
CID 7103888
N-(2-acetyl-5-bromo-7-methyl-3,4-dihydro-1H-isoquinolin-8-yl)acetamide;5-bromo-8-nitro-1,2,3,4-tetrahydroisoquinoline
CID 54565341
actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)
CID 158073090
4-acetamido-3-chloro-5-nitrobenzoic acid
CID 154365405
N-(2-bromo-3-chloro-4-methyl-6-nitrophenyl)acetamide
CID 75124042
2-(4-bromo-3-nitrobenzoyl)butanoic acid
CID 174656966

Frequently Asked Questions

What is the IUPAC name of N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 10430084) is N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is CCC(C)CN1CCc2c(c(Br)cc([N+](=O)[O-])c2NC(C)=O)C1.
What is the InChIKey of N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is HWIKGVCBJACYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-4-10(2)8-19-6-5-12-13(9-19)14(17)7-15(20(22)23)16(12)18-11(3)21/h7,10H,4-6,8-9H2,1-3H3,(H,18,21).
What are the key properties of N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 384.27 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 10430084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).