4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride

C11H14BrClN2O2 — CID 67802248

IUPAC4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride
SMILESCNc1c([N+](=O)[O-])cc(Br)c2c1CCCC2.Cl
InChIInChI=1S/C11H13BrN2O2.ClH/c1-13-11-8-5-3-2-4-7(8)9(12)6-10(11)14(15)16;/h6,13H,2-5H2,1H3;1H
InChIKeyQHRDROWLOHKKPT-UHFFFAOYSA-N
MW321.60 g/mol
LogP3.70
Rot. Bonds2

About 4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride

4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride (PubChem CID 67802248) has the molecular formula C11H14BrClN2O2 and a molecular weight of 321.60 g/mol. Its IUPAC name is 4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride
PubChem CID67802248
Molecular FormulaC11H14BrClN2O2
Molecular Weight321.60 g/mol
Exact Mass319.99
IUPAC Name4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride
SMILESCNc1c([N+](=O)[O-])cc(Br)c2c1CCCC2.Cl
InChIInChI=1S/C11H13BrN2O2.ClH/c1-13-11-8-5-3-2-4-7(8)9(12)6-10(11)14(15)16;/h6,13H,2-5H2,1H3;1H
InChIKeyQHRDROWLOHKKPT-UHFFFAOYSA-N
XLogP3.70
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 53.70
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

N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide
CID 67666291
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CID 119017200
2,6-dibromo-N-methyl-4-nitroaniline
CID 67155784
N,2,4-trimethyl-6-nitroaniline
CID 10583519
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
CID 22605917
1-bromo-2,4,5-trinitrobenzene
CID 13333986
N-[8-bromo-2-(2-methylbutyl)-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 10430084
2-chloro-N,4-dimethyl-6-nitroaniline
CID 21161522
actinium;bis((8-bromo-2-methyl-6-nitro-3,4-dihydro-1H-isoquinolin-5-yl)azanide)
CID 158073090
4-bromo-2-nitro-7-pyrrolidin-1-yl-5,6,7,8-tetrahydronaphthalen-1-amine
CID 19696196
2-(3,4-dibromo-2,6-dinitrophenyl)-1,1-dimethylhydrazine
CID 13101294

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride?
The IUPAC name of 4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride (CID 67802248) is 4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride.
What is the SMILES notation for 4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride?
The canonical SMILES for 4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride is CNc1c([N+](=O)[O-])cc(Br)c2c1CCCC2.Cl.
What is the InChIKey of 4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride?
The InChIKey is QHRDROWLOHKKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2.ClH/c1-13-11-8-5-3-2-4-7(8)9(12)6-10(11)14(15)16;/h6,13H,2-5H2,1H3;1H.
What are the key properties of 4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride?
4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride has a molecular weight of 321.60 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride is sourced from PubChem (CID 67802248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).