13-nitrotridecan-2-ol

C13H27NO3 — CID 11096871

IUPAC13-nitrotridecan-2-ol
SMILESCC(O)CCCCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C13H27NO3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3
InChIKeyQPIJSCHVMJYDOQ-UHFFFAOYSA-N
MW245.36 g/mol
LogP3.54
Rot. Bonds12

About 13-nitrotridecan-2-ol

13-nitrotridecan-2-ol (PubChem CID 11096871) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 13-nitrotridecan-2-ol.

Molecular Properties

Compound Name13-nitrotridecan-2-ol
PubChem CID11096871
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name13-nitrotridecan-2-ol
SMILESCC(O)CCCCCCCCCCC[N+](=O)[O-]
InChIInChI=1S/C13H27NO3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3
InChIKeyQPIJSCHVMJYDOQ-UHFFFAOYSA-N
XLogP3.54
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 53.54
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'}

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Related Compounds

1,13-dinitrotridecane
CID 19902714
7-nitroheptan-2-yl acetate
CID 10899711
9-nitroheptadecane;6-nitropentadecane;1-nitrotridecane
CID 87201342
2,6-dinitrohexan-1-ol
CID 119097327
1-nitroheptane;5-nitrononane;6-nitroundecane
CID 87201345
1-nitrotriacontane
CID 154217337
2-methyl-5-nitropentanoic acid
CID 150498188
7-hydroxyoctanoate
CID 20848985
(2S)-octadecan-2-ol
CID 25022019
(10S)-undecane-1,10-diol
CID 129382222
henicosane-1,20-diol
CID 86247204
hexadecane-1,15-diol
CID 53400630

Frequently Asked Questions

What is the IUPAC name of 13-nitrotridecan-2-ol?
The IUPAC name of 13-nitrotridecan-2-ol (CID 11096871) is 13-nitrotridecan-2-ol.
What is the SMILES notation for 13-nitrotridecan-2-ol?
The canonical SMILES for 13-nitrotridecan-2-ol is CC(O)CCCCCCCCCCC[N+](=O)[O-].
What is the InChIKey of 13-nitrotridecan-2-ol?
The InChIKey is QPIJSCHVMJYDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3.
What are the key properties of 13-nitrotridecan-2-ol?
13-nitrotridecan-2-ol has a molecular weight of 245.36 g/mol, XLogP of 3.54, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-nitrotridecan-2-ol is sourced from PubChem (CID 11096871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).