hexane;4-nitrophenol;pyrene

C28H29NO3 — CID 175425201

IUPAChexane;4-nitrophenol;pyrene
SMILESCCCCCC.O=[N+]([O-])c1ccc(O)cc1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C6H5NO3.C6H14/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;8-6-3-1-5(2-4-6)7(9)10;1-3-5-6-4-2/h1-10H;1-4,8H;3-6H2,1-2H3
InChIKeyQENFCRYZKPXQFD-UHFFFAOYSA-N
MW427.54 g/mol
LogP8.47
Rot. Bonds4

About hexane;4-nitrophenol;pyrene

hexane;4-nitrophenol;pyrene (PubChem CID 175425201) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is hexane;4-nitrophenol;pyrene.

Molecular Properties

Compound Namehexane;4-nitrophenol;pyrene
PubChem CID175425201
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Namehexane;4-nitrophenol;pyrene
SMILESCCCCCC.O=[N+]([O-])c1ccc(O)cc1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C6H5NO3.C6H14/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;8-6-3-1-5(2-4-6)7(9)10;1-3-5-6-4-2/h1-10H;1-4,8H;3-6H2,1-2H3
InChIKeyQENFCRYZKPXQFD-UHFFFAOYSA-N
XLogP8.47
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-chloropentane;4-nitrophenol
CID 175271620
4-nitrophenol;1-nonoxynonane
CID 69294501
4-nitrophenol
CID 88714583
4-nitrophenol;phosphane
CID 157153413
N,N-dipropylnitrous amide;4-nitrophenol
CID 138628252
4-nitrophenol;propan-2-one
CID 18924338
calcium;hydride;4-nitrophenol
CID 173414286
4-methylphenol;4-nitrophenol
CID 68529378
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-butylsulfanyl-4-nitrobenzene
CID 12617397
pyrene;tetradecanoic acid
CID 161467828

Frequently Asked Questions

What is the IUPAC name of hexane;4-nitrophenol;pyrene?
The IUPAC name of hexane;4-nitrophenol;pyrene (CID 175425201) is hexane;4-nitrophenol;pyrene.
What is the SMILES notation for hexane;4-nitrophenol;pyrene?
The canonical SMILES for hexane;4-nitrophenol;pyrene is CCCCCC.O=[N+]([O-])c1ccc(O)cc1.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of hexane;4-nitrophenol;pyrene?
The InChIKey is QENFCRYZKPXQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C6H5NO3.C6H14/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;8-6-3-1-5(2-4-6)7(9)10;1-3-5-6-4-2/h1-10H;1-4,8H;3-6H2,1-2H3.
What are the key properties of hexane;4-nitrophenol;pyrene?
hexane;4-nitrophenol;pyrene has a molecular weight of 427.54 g/mol, XLogP of 8.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;4-nitrophenol;pyrene is sourced from PubChem (CID 175425201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).