1-bromo-5-methoxy-3-methyl-2-nitrobenzene

C8H8BrNO3 — CID 86107754

IUPAC1-bromo-5-methoxy-3-methyl-2-nitrobenzene
SMILESCOc1cc(C)c([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C8H8BrNO3/c1-5-3-6(13-2)4-7(9)8(5)10(11)12/h3-4H,1-2H3
InChIKeyNLXPCFCBVHYNGT-UHFFFAOYSA-N
MW246.06 g/mol
LogP2.67
Rot. Bonds2

About 1-bromo-5-methoxy-3-methyl-2-nitrobenzene

1-bromo-5-methoxy-3-methyl-2-nitrobenzene (PubChem CID 86107754) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is 1-bromo-5-methoxy-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-5-methoxy-3-methyl-2-nitrobenzene
PubChem CID86107754
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name1-bromo-5-methoxy-3-methyl-2-nitrobenzene
SMILESCOc1cc(C)c([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C8H8BrNO3/c1-5-3-6(13-2)4-7(9)8(5)10(11)12/h3-4H,1-2H3
InChIKeyNLXPCFCBVHYNGT-UHFFFAOYSA-N
XLogP2.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 52.67
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

(3-bromo-5-methoxy-2-nitrophenyl)methanamine
CID 171018977
2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
CID 171008028
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
2-(5-methoxy-3-methyl-2-nitrophenoxy)-N,N-dimethylethanamine
CID 10610946
5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene
CID 59045966
2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene
CID 165349415
2-fluoro-5-methoxy-1-methyl-3-nitrobenzene
CID 118816436
1-bromo-5-fluoro-3-methoxy-2-nitrobenzene
CID 122237423
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone
CID 171007807
4-bromo-8-methoxy-6-methyl-5-nitroquinoline
CID 11738035

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-methoxy-3-methyl-2-nitrobenzene?
The IUPAC name of 1-bromo-5-methoxy-3-methyl-2-nitrobenzene (CID 86107754) is 1-bromo-5-methoxy-3-methyl-2-nitrobenzene.
What is the SMILES notation for 1-bromo-5-methoxy-3-methyl-2-nitrobenzene?
The canonical SMILES for 1-bromo-5-methoxy-3-methyl-2-nitrobenzene is COc1cc(C)c([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 1-bromo-5-methoxy-3-methyl-2-nitrobenzene?
The InChIKey is NLXPCFCBVHYNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3/c1-5-3-6(13-2)4-7(9)8(5)10(11)12/h3-4H,1-2H3.
What are the key properties of 1-bromo-5-methoxy-3-methyl-2-nitrobenzene?
1-bromo-5-methoxy-3-methyl-2-nitrobenzene has a molecular weight of 246.06 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-methoxy-3-methyl-2-nitrobenzene is sourced from PubChem (CID 86107754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).