N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide

C13H15BrN2O3 — CID 67666291

IUPACN-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide
SMILESCC(=O)N(C)c1c([N+](=O)[O-])cc(Br)c2c1CCCC2
InChIInChI=1S/C13H15BrN2O3/c1-8(17)15(2)13-10-6-4-3-5-9(10)11(14)7-12(13)16(18)19/h7H,3-6H2,1-2H3
InChIKeyYBVAQFUMWNCRKY-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.22
Rot. Bonds2

About N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide

N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide (PubChem CID 67666291) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide
PubChem CID67666291
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC NameN-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide
SMILESCC(=O)N(C)c1c([N+](=O)[O-])cc(Br)c2c1CCCC2
InChIInChI=1S/C13H15BrN2O3/c1-8(17)15(2)13-10-6-4-3-5-9(10)11(14)7-12(13)16(18)19/h7H,3-6H2,1-2H3
InChIKeyYBVAQFUMWNCRKY-UHFFFAOYSA-N
XLogP3.22
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.22
H-Bond Donors ≤ 50
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

4-bromo-N-methyl-2-nitro-5,6,7,8-tetrahydronaphthalen-1-amine;hydrochloride
CID 67802248
N-(2,6-difluoro-3-nitrophenyl)-N-methylacetamide
CID 134413313
2-bromo-4-nitro-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
CID 22605917
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321
2-bromo-4-chloro-N,N-dimethyl-6-nitroaniline
CID 50879556
N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 11325213
N-(3,4-difluoro-2-methyl-5-nitrophenyl)-N-methylacetamide
CID 164532233
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
1-(2-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
1-(2-bromo-5-chloro-4-nitrophenyl)ethanone
CID 131491597
N-(6-bromo-4-nitro-2,3-dihydro-1H-inden-5-yl)acetamide
CID 146380434
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide?
The IUPAC name of N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide (CID 67666291) is N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide?
The canonical SMILES for N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide is CC(=O)N(C)c1c([N+](=O)[O-])cc(Br)c2c1CCCC2.
What is the InChIKey of N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide?
The InChIKey is YBVAQFUMWNCRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8(17)15(2)13-10-6-4-3-5-9(10)11(14)7-12(13)16(18)19/h7H,3-6H2,1-2H3.
What are the key properties of N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide?
N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide has a molecular weight of 327.18 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitro-5,6,7,8-tetrahydronaphthalen-1-yl)-N-methylacetamide is sourced from PubChem (CID 67666291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).