4-nitrophenol;1-nonoxynonane

C24H43NO4 — CID 69294501

IUPAC4-nitrophenol;1-nonoxynonane
SMILESCCCCCCCCCOCCCCCCCCC.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C18H38O.C6H5NO3/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;8-6-3-1-5(2-4-6)7(9)10/h3-18H2,1-2H3;1-4,8H
InChIKeyKVSPUBOUYPNVTR-UHFFFAOYSA-N
MW409.61 g/mol
LogP7.80
Rot. Bonds17

About 4-nitrophenol;1-nonoxynonane

4-nitrophenol;1-nonoxynonane (PubChem CID 69294501) has the molecular formula C24H43NO4 and a molecular weight of 409.61 g/mol. Its IUPAC name is 4-nitrophenol;1-nonoxynonane.

Molecular Properties

Compound Name4-nitrophenol;1-nonoxynonane
PubChem CID69294501
Molecular FormulaC24H43NO4
Molecular Weight409.61 g/mol
Exact Mass409.32
IUPAC Name4-nitrophenol;1-nonoxynonane
SMILESCCCCCCCCCOCCCCCCCCC.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C18H38O.C6H5NO3/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;8-6-3-1-5(2-4-6)7(9)10/h3-18H2,1-2H3;1-4,8H
InChIKeyKVSPUBOUYPNVTR-UHFFFAOYSA-N
XLogP7.80
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-chloropentane;4-nitrophenol
CID 175271620
1-nitro-4-octadecoxybenzene
CID 4258205
hexane;4-nitrophenol;pyrene
CID 175425201
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
4-nitrophenol
CID 88714583
5-nitro-2-tetradecoxyphenol
CID 19747178
decyl (4-nitrophenyl) carbonate
CID 139808256
2-butoxyethyl 4-nitrobenzoate
CID 3018330
2-(butoxymethyl)-4-nitrophenol
CID 177163753
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
4-nitrophenol;phosphane
CID 157153413
4-(hexoxymethyl)phenol
CID 14816980

Frequently Asked Questions

What is the IUPAC name of 4-nitrophenol;1-nonoxynonane?
The IUPAC name of 4-nitrophenol;1-nonoxynonane (CID 69294501) is 4-nitrophenol;1-nonoxynonane.
What is the SMILES notation for 4-nitrophenol;1-nonoxynonane?
The canonical SMILES for 4-nitrophenol;1-nonoxynonane is CCCCCCCCCOCCCCCCCCC.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of 4-nitrophenol;1-nonoxynonane?
The InChIKey is KVSPUBOUYPNVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O.C6H5NO3/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;8-6-3-1-5(2-4-6)7(9)10/h3-18H2,1-2H3;1-4,8H.
What are the key properties of 4-nitrophenol;1-nonoxynonane?
4-nitrophenol;1-nonoxynonane has a molecular weight of 409.61 g/mol, XLogP of 7.80, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrophenol;1-nonoxynonane is sourced from PubChem (CID 69294501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).