4-chloro-3-nitro-2-propan-2-ylphenol

C9H10ClNO3 — CID 146026776

IUPAC4-chloro-3-nitro-2-propan-2-ylphenol
SMILESCC(C)c1c(O)ccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO3/c1-5(2)8-7(12)4-3-6(10)9(8)11(13)14/h3-5,12H,1-2H3
InChIKeyDJMODHYUGGJADB-UHFFFAOYSA-N
MW215.64 g/mol
LogP3.08
Rot. Bonds2

About 4-chloro-3-nitro-2-propan-2-ylphenol

4-chloro-3-nitro-2-propan-2-ylphenol (PubChem CID 146026776) has the molecular formula C9H10ClNO3 and a molecular weight of 215.64 g/mol. Its IUPAC name is 4-chloro-3-nitro-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-chloro-3-nitro-2-propan-2-ylphenol
PubChem CID146026776
Molecular FormulaC9H10ClNO3
Molecular Weight215.64 g/mol
Exact Mass215.03
IUPAC Name4-chloro-3-nitro-2-propan-2-ylphenol
SMILESCC(C)c1c(O)ccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO3/c1-5(2)8-7(12)4-3-6(10)9(8)11(13)14/h3-5,12H,1-2H3
InChIKeyDJMODHYUGGJADB-UHFFFAOYSA-N
XLogP3.08
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.64
LogP ≤ 53.08
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

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(3,6-dichloro-2-nitrophenyl)methanol
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CID 118833851
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
1,3-dichloro-4-methoxy-2-nitrobenzene
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1-chloro-2,4-dimethyl-3-nitrobenzene
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-2-propan-2-ylphenol?
The IUPAC name of 4-chloro-3-nitro-2-propan-2-ylphenol (CID 146026776) is 4-chloro-3-nitro-2-propan-2-ylphenol.
What is the SMILES notation for 4-chloro-3-nitro-2-propan-2-ylphenol?
The canonical SMILES for 4-chloro-3-nitro-2-propan-2-ylphenol is CC(C)c1c(O)ccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-3-nitro-2-propan-2-ylphenol?
The InChIKey is DJMODHYUGGJADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO3/c1-5(2)8-7(12)4-3-6(10)9(8)11(13)14/h3-5,12H,1-2H3.
What are the key properties of 4-chloro-3-nitro-2-propan-2-ylphenol?
4-chloro-3-nitro-2-propan-2-ylphenol has a molecular weight of 215.64 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-2-propan-2-ylphenol is sourced from PubChem (CID 146026776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).