2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol

C16H17BrCl2N2O4 — CID 158208835

IUPAC2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol
SMILESCC(C)c1cc(Cl)cc([N+](=O)[O-])c1O.Cc1c(Cl)cc(Br)c(O)c1N
InChIInChI=1S/C9H10ClNO3.C7H7BrClNO/c1-5(2)7-3-6(10)4-8(9(7)12)11(13)14;1-3-5(9)2-4(8)7(11)6(3)10/h3-5,12H,1-2H3;2,11H,10H2,1H3
InChIKeyGBUZCBZWEZDOMB-UHFFFAOYSA-N
MW452.13 g/mol
LogP5.78
Rot. Bonds2

About 2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol

2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol (PubChem CID 158208835) has the molecular formula C16H17BrCl2N2O4 and a molecular weight of 452.13 g/mol. Its IUPAC name is 2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol
PubChem CID158208835
Molecular FormulaC16H17BrCl2N2O4
Molecular Weight452.13 g/mol
Exact Mass449.97
IUPAC Name2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol
SMILESCC(C)c1cc(Cl)cc([N+](=O)[O-])c1O.Cc1c(Cl)cc(Br)c(O)c1N
InChIInChI=1S/C9H10ClNO3.C7H7BrClNO/c1-5(2)7-3-6(10)4-8(9(7)12)11(13)14;1-3-5(9)2-4(8)7(11)6(3)10/h3-5,12H,1-2H3;2,11H,10H2,1H3
InChIKeyGBUZCBZWEZDOMB-UHFFFAOYSA-N
XLogP5.78
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.13
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol?
The IUPAC name of 2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol (CID 158208835) is 2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol.
What is the SMILES notation for 2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol?
The canonical SMILES for 2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol is CC(C)c1cc(Cl)cc([N+](=O)[O-])c1O.Cc1c(Cl)cc(Br)c(O)c1N.
What is the InChIKey of 2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol?
The InChIKey is GBUZCBZWEZDOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3.C7H7BrClNO/c1-5(2)7-3-6(10)4-8(9(7)12)11(13)14;1-3-5(9)2-4(8)7(11)6(3)10/h3-5,12H,1-2H3;2,11H,10H2,1H3.
What are the key properties of 2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol?
2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol has a molecular weight of 452.13 g/mol, XLogP of 5.78, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol is sourced from PubChem (CID 158208835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).