1-chloropentane;4-nitrophenol

C11H16ClNO3 — CID 175271620

IUPAC1-chloropentane;4-nitrophenol
SMILESCCCCCCl.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C6H5NO3.C5H11Cl/c8-6-3-1-5(2-4-6)7(9)10;1-2-3-4-5-6/h1-4,8H;2-5H2,1H3
InChIKeyXRAWAXRWGXTGEM-UHFFFAOYSA-N
MW245.71 g/mol
LogP3.72
Rot. Bonds4

About 1-chloropentane;4-nitrophenol

1-chloropentane;4-nitrophenol (PubChem CID 175271620) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-chloropentane;4-nitrophenol.

Molecular Properties

Compound Name1-chloropentane;4-nitrophenol
PubChem CID175271620
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name1-chloropentane;4-nitrophenol
SMILESCCCCCCl.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C6H5NO3.C5H11Cl/c8-6-3-1-5(2-4-6)7(9)10;1-2-3-4-5-6/h1-4,8H;2-5H2,1H3
InChIKeyXRAWAXRWGXTGEM-UHFFFAOYSA-N
XLogP3.72
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;4-nitrophenol?
The IUPAC name of 1-chloropentane;4-nitrophenol (CID 175271620) is 1-chloropentane;4-nitrophenol.
What is the SMILES notation for 1-chloropentane;4-nitrophenol?
The canonical SMILES for 1-chloropentane;4-nitrophenol is CCCCCCl.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of 1-chloropentane;4-nitrophenol?
The InChIKey is XRAWAXRWGXTGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3.C5H11Cl/c8-6-3-1-5(2-4-6)7(9)10;1-2-3-4-5-6/h1-4,8H;2-5H2,1H3.
What are the key properties of 1-chloropentane;4-nitrophenol?
1-chloropentane;4-nitrophenol has a molecular weight of 245.71 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;4-nitrophenol is sourced from PubChem (CID 175271620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).