4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine

C14H18BrN3O2 — CID 19696196

IUPAC4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine
SMILESNc1c([N+](=O)[O-])cc(Br)c2c1CC(N1CCCC1)CC2
InChIInChI=1S/C14H18BrN3O2/c15-12-8-13(18(19)20)14(16)11-7-9(3-4-10(11)12)17-5-1-2-6-17/h8-9H,1-7,16H2
InChIKeyDUUPVDJKSCYRNK-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.89
Rot. Bonds2

About 4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine

4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine (PubChem CID 19696196) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine
PubChem CID19696196
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine
SMILESNc1c([N+](=O)[O-])cc(Br)c2c1CC(N1CCCC1)CC2
InChIInChI=1S/C14H18BrN3O2/c15-12-8-13(18(19)20)14(16)11-7-9(3-4-10(11)12)17-5-1-2-6-17/h8-9H,1-7,16H2
InChIKeyDUUPVDJKSCYRNK-UHFFFAOYSA-N
XLogP2.89
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-nitro-9-pyrrolidin-1-yl-1,4,7,8,9,10-hexahydrobenzo[f]quinoxaline-2,3-dione
CID 19696268
1-[(4-bromo-3-nitrophenyl)methyl]-3-pyrrolidin-1-ylpyrrolidine
CID 115557768
N-(4-bromo-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 19696208
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
2-nitro-3-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 90422672
6-nitro-8-pyrrolidin-1-yl-4,7,8,9-tetrahydro-1H-cyclopenta[f]quinoxaline
CID 154447638
N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 103269399
4-bromo-3-methyl-6-nitro-2-(pyrrolidin-1-ylmethyl)aniline
CID 10757604
1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane
CID 133454489
1-cyclohexylpiperidine;2,4,6-trinitrophenol
CID 72942902
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
8-bromo-6-nitro-2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 21253062

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine?
The IUPAC name of 4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine (CID 19696196) is 4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine?
The canonical SMILES for 4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine is Nc1c([N+](=O)[O-])cc(Br)c2c1CC(N1CCCC1)CC2.
What is the InChIKey of 4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine?
The InChIKey is DUUPVDJKSCYRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c15-12-8-13(18(19)20)14(16)11-7-9(3-4-10(11)12)17-5-1-2-6-17/h8-9H,1-7,16H2.
What are the key properties of 4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine?
4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine has a molecular weight of 340.22 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 19696196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).