(5-hydroxy-2-methyl-5-nitropentyl) formate

C7H13NO5 — CID 163933158

IUPAC(5-hydroxy-2-methyl-5-nitropentyl) formate
SMILESCC(CCC(O)[N+](=O)[O-])COC=O
InChIInChI=1S/C7H13NO5/c1-6(4-13-5-9)2-3-7(10)8(11)12/h5-7,10H,2-4H2,1H3
InChIKeyRKKWUZTVJJSEQK-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.17
Rot. Bonds7

About (5-hydroxy-2-methyl-5-nitropentyl) formate

(5-hydroxy-2-methyl-5-nitropentyl) formate (PubChem CID 163933158) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is (5-hydroxy-2-methyl-5-nitropentyl) formate.

Molecular Properties

Compound Name(5-hydroxy-2-methyl-5-nitropentyl) formate
PubChem CID163933158
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name(5-hydroxy-2-methyl-5-nitropentyl) formate
SMILESCC(CCC(O)[N+](=O)[O-])COC=O
InChIInChI=1S/C7H13NO5/c1-6(4-13-5-9)2-3-7(10)8(11)12/h5-7,10H,2-4H2,1H3
InChIKeyRKKWUZTVJJSEQK-UHFFFAOYSA-N
XLogP0.17
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

2-methyldecyl formate
CID 174806813
4,4-dimethoxy-1-nitrobutan-1-ol
CID 18541811
2-iodopropyl formate
CID 87289117
sodium 1-nitropropane-1,3-diol
CID 23690969
(5-formyloxy-3-methylpentyl) formate
CID 91318391
2-methylhexyl nitrate
CID 14767741
[(2R)-2-hydroxypropyl] nitrate
CID 123944306
[2-hydroxy-3-(2-hydroxypropoxymethoxy)propyl] formate
CID 165092067
[2-methyl-4-[7-nitro-5-(trifluoromethyl)quinolin-2-yl]butyl] formate
CID 174838190
azane;1-nitroethanol
CID 88789428
copper 1-nitroethanol
CID 87244389
1-nitropropan-1-ol;hydrobromide
CID 174552907

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-methyl-5-nitropentyl) formate?
The IUPAC name of (5-hydroxy-2-methyl-5-nitropentyl) formate (CID 163933158) is (5-hydroxy-2-methyl-5-nitropentyl) formate.
What is the SMILES notation for (5-hydroxy-2-methyl-5-nitropentyl) formate?
The canonical SMILES for (5-hydroxy-2-methyl-5-nitropentyl) formate is CC(CCC(O)[N+](=O)[O-])COC=O.
What is the InChIKey of (5-hydroxy-2-methyl-5-nitropentyl) formate?
The InChIKey is RKKWUZTVJJSEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5/c1-6(4-13-5-9)2-3-7(10)8(11)12/h5-7,10H,2-4H2,1H3.
What are the key properties of (5-hydroxy-2-methyl-5-nitropentyl) formate?
(5-hydroxy-2-methyl-5-nitropentyl) formate has a molecular weight of 191.18 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-methyl-5-nitropentyl) formate is sourced from PubChem (CID 163933158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).