2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol

C14H20ClNO3 — CID 28393

IUPAC2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClNO3/c1-13(2,3)8-14(4,5)9-6-10(15)12(17)11(7-9)16(18)19/h6-7,17H,8H2,1-5H3
InChIKeyCMZFNWJNFPSWLL-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.67
Rot. Bonds3

About 2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol

2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 28393) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID28393
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClNO3/c1-13(2,3)8-14(4,5)9-6-10(15)12(17)11(7-9)16(18)19/h6-7,17H,8H2,1-5H3
InChIKeyCMZFNWJNFPSWLL-UHFFFAOYSA-N
XLogP4.67
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.67
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'}

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Related Compounds

4-tert-butyl-2-chloro-6-nitrophenol
CID 26749
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
2-chloro-6-[(E)-hydroxyiminomethyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 135441932
2-[(2-nitrophenyl)diazenyl]-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 135508499
4-chloro-2,3-dimethyl-6-nitrophenol
CID 23238949
methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate
CID 90826464
N-(4-chloro-3-nitrophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19173109
2-[[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 135980878
2-chloro-6-(2,2-dimethylpropylamino)-4-nitrophenol
CID 19983648
2-bromo-4-tert-butyl-6-nitrophenol acetate
CID 170453400
2-[(2-nitrophenyl)diazenyl]-6-(2,4,4-trimethylpentan-2-yl)phenol
CID 156700464
3-(4-chloro-3-nitrophenyl)butane-1,3-diol
CID 22751542

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 28393) is 2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(Cl)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is CMZFNWJNFPSWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-13(2,3)8-14(4,5)9-6-10(15)12(17)11(7-9)16(18)19/h6-7,17H,8H2,1-5H3.
What are the key properties of 2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 285.77 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitro-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 28393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).