5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline

C9H11BrN2O3 — CID 23258551

IUPAC5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline
SMILESCOc1c(C)c(C)c(Br)c([N+](=O)[O-])c1N
InChIInChI=1S/C9H11BrN2O3/c1-4-5(2)9(15-3)7(11)8(6(4)10)12(13)14/h11H2,1-3H3
InChIKeyBJJYVPMXZKXTPD-UHFFFAOYSA-N
MW275.10 g/mol
LogP2.56
Rot. Bonds2

About 5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline

5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline (PubChem CID 23258551) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is 5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline.

Molecular Properties

Compound Name5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline
PubChem CID23258551
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline
SMILESCOc1c(C)c(C)c(Br)c([N+](=O)[O-])c1N
InChIInChI=1S/C9H11BrN2O3/c1-4-5(2)9(15-3)7(11)8(6(4)10)12(13)14/h11H2,1-3H3
InChIKeyBJJYVPMXZKXTPD-UHFFFAOYSA-N
XLogP2.56
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 52.56
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

1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
1,2,3-trimethoxy-4,5,6-trinitrobenzene
CID 15386969
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
3,5-dimethoxy-2,4,6-trinitrophenol
CID 87251966
2-bromo-3,5-dimethyl-4-nitroaniline
CID 139035534
4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid
CID 142166450
2,4-dimethoxy-3-methyl-5-nitroaniline
CID 974774
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
2,4-dibromo-1-methoxy-5-methyl-3-nitrobenzene
CID 165349415
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline?
The IUPAC name of 5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline (CID 23258551) is 5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline.
What is the SMILES notation for 5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline?
The canonical SMILES for 5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline is COc1c(C)c(C)c(Br)c([N+](=O)[O-])c1N.
What is the InChIKey of 5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline?
The InChIKey is BJJYVPMXZKXTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c1-4-5(2)9(15-3)7(11)8(6(4)10)12(13)14/h11H2,1-3H3.
What are the key properties of 5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline?
5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline has a molecular weight of 275.10 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-3,4-dimethyl-6-nitroaniline is sourced from PubChem (CID 23258551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).