N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline

C13H10BrIN2O2 — CID 114257963

IUPACN-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline
SMILESCc1ccc(I)cc1Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrIN2O2/c1-8-2-4-10(15)7-12(8)16-11-5-3-9(14)6-13(11)17(18)19/h2-7,16H,1H3
InChIKeyLPFBLJSKEZGJHX-UHFFFAOYSA-N
MW433.04 g/mol
LogP5.01
Rot. Bonds3

About N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline

N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline (PubChem CID 114257963) has the molecular formula C13H10BrIN2O2 and a molecular weight of 433.04 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline
PubChem CID114257963
Molecular FormulaC13H10BrIN2O2
Molecular Weight433.04 g/mol
Exact Mass431.90
IUPAC NameN-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline
SMILESCc1ccc(I)cc1Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrIN2O2/c1-8-2-4-10(15)7-12(8)16-11-5-3-9(14)6-13(11)17(18)19/h2-7,16H,1H3
InChIKeyLPFBLJSKEZGJHX-UHFFFAOYSA-N
XLogP5.01
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.04
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile
CID 63462861
N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline
CID 103587176
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
4-bromo-N-(3-iodophenyl)-2-nitroaniline
CID 63462185
N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline
CID 63462521
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
N-(4-bromo-2-nitrophenyl)-2-fluoro-4-methylaniline
CID 63462666
N-(4-bromo-2-nitrophenyl)-3-fluoro-2-methylaniline
CID 55193169
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
4-bromo-N-(2-methoxyphenyl)-2-nitroaniline
CID 63462508
N-(4-bromo-2-nitrophenyl)-4-chloro-2-fluoroaniline
CID 63463983

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline (CID 114257963) is N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline is Cc1ccc(I)cc1Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline?
The InChIKey is LPFBLJSKEZGJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrIN2O2/c1-8-2-4-10(15)7-12(8)16-11-5-3-9(14)6-13(11)17(18)19/h2-7,16H,1H3.
What are the key properties of N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline?
N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline has a molecular weight of 433.04 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline is sourced from PubChem (CID 114257963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).