5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol

C15H14Br2Cl2N2O4 — CID 167655340

IUPAC5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol
SMILESCOc1c(N)cc(Br)c(C)c1Cl.Cc1c(Br)cc([N+](=O)[O-])c(O)c1Cl
InChIInChI=1S/C8H9BrClNO.C7H5BrClNO3/c1-4-5(9)3-6(11)8(12-2)7(4)10;1-3-4(8)2-5(10(12)13)7(11)6(3)9/h3H,11H2,1-2H3;2,11H,1H3
InChIKeyREDRAZZPYCVHMW-UHFFFAOYSA-N
MW517.00 g/mol
LogP6.03
Rot. Bonds2

About 5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol

5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol (PubChem CID 167655340) has the molecular formula C15H14Br2Cl2N2O4 and a molecular weight of 517.00 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol.

Molecular Properties

Compound Name5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol
PubChem CID167655340
Molecular FormulaC15H14Br2Cl2N2O4
Molecular Weight517.00 g/mol
Exact Mass513.87
IUPAC Name5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol
SMILESCOc1c(N)cc(Br)c(C)c1Cl.Cc1c(Br)cc([N+](=O)[O-])c(O)c1Cl
InChIInChI=1S/C8H9BrClNO.C7H5BrClNO3/c1-4-5(9)3-6(11)8(12-2)7(4)10;1-3-4(8)2-5(10(12)13)7(11)6(3)9/h3H,11H2,1-2H3;2,11H,1H3
InChIKeyREDRAZZPYCVHMW-UHFFFAOYSA-N
XLogP6.03
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol?
The IUPAC name of 5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol (CID 167655340) is 5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol.
What is the SMILES notation for 5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol?
The canonical SMILES for 5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol is COc1c(N)cc(Br)c(C)c1Cl.Cc1c(Br)cc([N+](=O)[O-])c(O)c1Cl.
What is the InChIKey of 5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol?
The InChIKey is REDRAZZPYCVHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClNO.C7H5BrClNO3/c1-4-5(9)3-6(11)8(12-2)7(4)10;1-3-4(8)2-5(10(12)13)7(11)6(3)9/h3H,11H2,1-2H3;2,11H,1H3.
What are the key properties of 5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol?
5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol has a molecular weight of 517.00 g/mol, XLogP of 6.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-methoxy-4-methylaniline;4-bromo-2-chloro-3-methyl-6-nitrophenol is sourced from PubChem (CID 167655340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).