4-tert-butyl-2-chloro-6-nitrophenol

C10H12ClNO3 — CID 26749

IUPAC4-tert-butyl-2-chloro-6-nitrophenol
SMILESCC(C)(C)c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12ClNO3/c1-10(2,3)6-4-7(11)9(13)8(5-6)12(14)15/h4-5,13H,1-3H3
InChIKeyANIIEJHRMKMVOR-UHFFFAOYSA-N
MW229.66 g/mol
LogP3.25
Rot. Bonds1

About 4-tert-butyl-2-chloro-6-nitrophenol

4-tert-butyl-2-chloro-6-nitrophenol (PubChem CID 26749) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-6-nitrophenol.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-6-nitrophenol
PubChem CID26749
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name4-tert-butyl-2-chloro-6-nitrophenol
SMILESCC(C)(C)c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12ClNO3/c1-10(2,3)6-4-7(11)9(13)8(5-6)12(14)15/h4-5,13H,1-3H3
InChIKeyANIIEJHRMKMVOR-UHFFFAOYSA-N
XLogP3.25
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 53.25
H-Bond Donors ≤ 51
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'}

Analyze 4-tert-butyl-2-chloro-6-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 28393
2-bromo-4-tert-butyl-6-nitrophenol acetate
CID 170453400
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
4-chloro-2,3-dimethyl-6-nitrophenol
CID 23238949
methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate
CID 90826464
2-(4-tert-butyl-2-chloro-6-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168607464
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
2-(4-tert-butyl-2-chloro-6-nitrophenyl)isoindole-1,3-dione
CID 168516993
4-tert-butyl-2-chloro-6-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenolate
CID 135682524
1-(5-tert-butyl-2-hydroxy-3-nitrophenyl)heptan-1-one
CID 70555715
2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)acetic acid
CID 83899432

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-6-nitrophenol?
The IUPAC name of 4-tert-butyl-2-chloro-6-nitrophenol (CID 26749) is 4-tert-butyl-2-chloro-6-nitrophenol.
What is the SMILES notation for 4-tert-butyl-2-chloro-6-nitrophenol?
The canonical SMILES for 4-tert-butyl-2-chloro-6-nitrophenol is CC(C)(C)c1cc(Cl)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-tert-butyl-2-chloro-6-nitrophenol?
The InChIKey is ANIIEJHRMKMVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-10(2,3)6-4-7(11)9(13)8(5-6)12(14)15/h4-5,13H,1-3H3.
What are the key properties of 4-tert-butyl-2-chloro-6-nitrophenol?
4-tert-butyl-2-chloro-6-nitrophenol has a molecular weight of 229.66 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-6-nitrophenol is sourced from PubChem (CID 26749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).