1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene

C10H12BrNO3 — CID 70834021

IUPAC1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene
SMILESCOc1c(Br)ccc(CC[N+](=O)[O-])c1C
InChIInChI=1S/C10H12BrNO3/c1-7-8(5-6-12(13)14)3-4-9(11)10(7)15-2/h3-4H,5-6H2,1-2H3
InChIKeyKHTLANXMVAKTKS-UHFFFAOYSA-N
MW274.11 g/mol
LogP2.59
Rot. Bonds4

About 1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene

1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene (PubChem CID 70834021) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene
PubChem CID70834021
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene
SMILESCOc1c(Br)ccc(CC[N+](=O)[O-])c1C
InChIInChI=1S/C10H12BrNO3/c1-7-8(5-6-12(13)14)3-4-9(11)10(7)15-2/h3-4H,5-6H2,1-2H3
InChIKeyKHTLANXMVAKTKS-UHFFFAOYSA-N
XLogP2.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 52.59
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

1-(4-bromo-2,3-dimethoxyphenyl)-N-methoxymethanamine
CID 117441818
5-bromo-2-methoxy-4-(2-nitroethyl)pyridine
CID 146273668
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
2-(3-bromo-2-methoxy-6-nitrophenyl)acetic acid
CID 171007889
1-bromo-3-(bromomethyl)-2-methoxy-4-nitrobenzene
CID 171007882
3-(3,4-dimethoxy-2-methylphenyl)propanal
CID 117297630
6-methoxy-3-(2-nitroethyl)-1H-indole
CID 71331242
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
1-bromo-3-fluoro-2-methoxy-4-propylbenzene
CID 141230116
ethane;ethyl 4-bromo-3-methoxy-2-methylbenzoate
CID 144722957
1-bromo-2-methoxy-3-nitrobenzene;2-bromo-6-nitrophenol
CID 159929831
1-(3-bromo-2-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004605

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene?
The IUPAC name of 1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene (CID 70834021) is 1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene.
What is the SMILES notation for 1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene?
The canonical SMILES for 1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene is COc1c(Br)ccc(CC[N+](=O)[O-])c1C.
What is the InChIKey of 1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene?
The InChIKey is KHTLANXMVAKTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-7-8(5-6-12(13)14)3-4-9(11)10(7)15-2/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene?
1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene has a molecular weight of 274.11 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxy-3-methyl-4-(2-nitroethyl)benzene is sourced from PubChem (CID 70834021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).