4-butyl-2-chloro-5-nitrophenol

C10H12ClNO3 — CID 174519541

IUPAC4-butyl-2-chloro-5-nitrophenol
SMILESCCCCc1cc(Cl)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClNO3/c1-2-3-4-7-5-8(11)10(13)6-9(7)12(14)15/h5-6,13H,2-4H2,1H3
InChIKeyQEBOWUFLKGMALE-UHFFFAOYSA-N
MW229.66 g/mol
LogP3.30
Rot. Bonds4

About 4-butyl-2-chloro-5-nitrophenol

4-butyl-2-chloro-5-nitrophenol (PubChem CID 174519541) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 4-butyl-2-chloro-5-nitrophenol.

Molecular Properties

Compound Name4-butyl-2-chloro-5-nitrophenol
PubChem CID174519541
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name4-butyl-2-chloro-5-nitrophenol
SMILESCCCCc1cc(Cl)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClNO3/c1-2-3-4-7-5-8(11)10(13)6-9(7)12(14)15/h5-6,13H,2-4H2,1H3
InChIKeyQEBOWUFLKGMALE-UHFFFAOYSA-N
XLogP3.30
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 53.30
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-butyl-6-chlorobenzene-1,3-diol
CID 23195020
1-chloro-2,4-dinitro-5-propylbenzene
CID 58056273
4-chloro-6-heptylbenzene-1,3-diol
CID 23195029
2,4-dibutyl-1-nitrobenzene
CID 11207075
2,6-dibutyl-4-nitrophenol
CID 54366619
4-butyl-3,5-dinitrophenol
CID 101292294
5-butyl-2,3-dinitrophenol
CID 101292284
3-nitro-4-pentylbenzoyl chloride
CID 21484502
N-(4-butyl-3-nitrophenyl)acetamide
CID 71393805
(5-butyl-4-nitro-2-pyridinyl)methanol
CID 13154058
5-chloro-4-hexyl-2-nitrobenzenesulfonic acid
CID 21388737
4-azido-1-butyl-2-nitrobenzene
CID 123790313

Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-chloro-5-nitrophenol?
The IUPAC name of 4-butyl-2-chloro-5-nitrophenol (CID 174519541) is 4-butyl-2-chloro-5-nitrophenol.
What is the SMILES notation for 4-butyl-2-chloro-5-nitrophenol?
The canonical SMILES for 4-butyl-2-chloro-5-nitrophenol is CCCCc1cc(Cl)c(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-butyl-2-chloro-5-nitrophenol?
The InChIKey is QEBOWUFLKGMALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-2-3-4-7-5-8(11)10(13)6-9(7)12(14)15/h5-6,13H,2-4H2,1H3.
What are the key properties of 4-butyl-2-chloro-5-nitrophenol?
4-butyl-2-chloro-5-nitrophenol has a molecular weight of 229.66 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-chloro-5-nitrophenol is sourced from PubChem (CID 174519541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).