9-nitrooctadecane

C18H37NO2 — CID 87201118

IUPAC9-nitrooctadecane
SMILESCCCCCCCCCC(CCCCCCCC)[N+](=O)[O-]
InChIInChI=1S/C18H37NO2/c1-3-5-7-9-11-13-15-17-18(19(20)21)16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3
InChIKeyPFCQMBQFHKYBAI-UHFFFAOYSA-N
MW299.50 g/mol
LogP6.52
Rot. Bonds16

About 9-nitrooctadecane

9-nitrooctadecane (PubChem CID 87201118) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is 9-nitrooctadecane.

Molecular Properties

Compound Name9-nitrooctadecane
PubChem CID87201118
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Name9-nitrooctadecane
SMILESCCCCCCCCCC(CCCCCCCC)[N+](=O)[O-]
InChIInChI=1S/C18H37NO2/c1-3-5-7-9-11-13-15-17-18(19(20)21)16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3
InChIKeyPFCQMBQFHKYBAI-UHFFFAOYSA-N
XLogP6.52
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 9-nitrooctadecane?
The IUPAC name of 9-nitrooctadecane (CID 87201118) is 9-nitrooctadecane.
What is the SMILES notation for 9-nitrooctadecane?
The canonical SMILES for 9-nitrooctadecane is CCCCCCCCCC(CCCCCCCC)[N+](=O)[O-].
What is the InChIKey of 9-nitrooctadecane?
The InChIKey is PFCQMBQFHKYBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2/c1-3-5-7-9-11-13-15-17-18(19(20)21)16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3.
What are the key properties of 9-nitrooctadecane?
9-nitrooctadecane has a molecular weight of 299.50 g/mol, XLogP of 6.52, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitrooctadecane is sourced from PubChem (CID 87201118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).