5-bromo-N,N,4-trimethyl-2-nitroaniline

C9H11BrN2O2 — CID 131143954

IUPAC5-bromo-N,N,4-trimethyl-2-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N(C)C)cc1Br
InChIInChI=1S/C9H11BrN2O2/c1-6-4-9(12(13)14)8(11(2)3)5-7(6)10/h4-5H,1-3H3
InChIKeyUNAYENZSLSCIAA-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.73
Rot. Bonds2

About 5-bromo-N,N,4-trimethyl-2-nitroaniline

5-bromo-N,N,4-trimethyl-2-nitroaniline (PubChem CID 131143954) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 5-bromo-N,N,4-trimethyl-2-nitroaniline.

Molecular Properties

Compound Name5-bromo-N,N,4-trimethyl-2-nitroaniline
PubChem CID131143954
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name5-bromo-N,N,4-trimethyl-2-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N(C)C)cc1Br
InChIInChI=1S/C9H11BrN2O2/c1-6-4-9(12(13)14)8(11(2)3)5-7(6)10/h4-5H,1-3H3
InChIKeyUNAYENZSLSCIAA-UHFFFAOYSA-N
XLogP2.73
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.73
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

N-(5-bromo-4-methyl-2-nitrophenyl)-N-methylmethanesulfonamide
CID 163387572
4-bromo-N,N,2-trimethyl-5-nitroaniline
CID 118834303
5-bromo-4-methyl-2-nitrophenol
CID 82184524
4,5-dibromo-N,N,2-trimethyl-3-nitroaniline
CID 22712331
1-(5-bromo-4-methyl-2-nitrophenyl)propan-2-one
CID 161312835
N,N,2-trimethyl-5-nitropyridin-4-amine
CID 70227740
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate
CID 159865598
2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid
CID 23172113
2-chloro-4-(dimethylamino)-5-nitrobenzaldehyde
CID 13235809

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,N,4-trimethyl-2-nitroaniline?
The IUPAC name of 5-bromo-N,N,4-trimethyl-2-nitroaniline (CID 131143954) is 5-bromo-N,N,4-trimethyl-2-nitroaniline.
What is the SMILES notation for 5-bromo-N,N,4-trimethyl-2-nitroaniline?
The canonical SMILES for 5-bromo-N,N,4-trimethyl-2-nitroaniline is Cc1cc([N+](=O)[O-])c(N(C)C)cc1Br.
What is the InChIKey of 5-bromo-N,N,4-trimethyl-2-nitroaniline?
The InChIKey is UNAYENZSLSCIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c1-6-4-9(12(13)14)8(11(2)3)5-7(6)10/h4-5H,1-3H3.
What are the key properties of 5-bromo-N,N,4-trimethyl-2-nitroaniline?
5-bromo-N,N,4-trimethyl-2-nitroaniline has a molecular weight of 259.10 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,N,4-trimethyl-2-nitroaniline is sourced from PubChem (CID 131143954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).