carboxy hydrogen carbonate;octan-2-yl nitrite

C10H19NO7 — CID 174521360

IUPACcarboxy hydrogen carbonate;octan-2-yl nitrite
SMILESCCCCCCC(C)ON=O.O=C(O)OC(=O)O
InChIInChI=1S/C8H17NO2.C2H2O5/c1-3-4-5-6-7-8(2)11-9-10;3-1(4)7-2(5)6/h8H,3-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNIDBQZCGSXNHKO-UHFFFAOYSA-N
MW265.26 g/mol
LogP3.40
Rot. Bonds7

About carboxy hydrogen carbonate;octan-2-yl nitrite

carboxy hydrogen carbonate;octan-2-yl nitrite (PubChem CID 174521360) has the molecular formula C10H19NO7 and a molecular weight of 265.26 g/mol. Its IUPAC name is carboxy hydrogen carbonate;octan-2-yl nitrite.

Molecular Properties

Compound Namecarboxy hydrogen carbonate;octan-2-yl nitrite
PubChem CID174521360
Molecular FormulaC10H19NO7
Molecular Weight265.26 g/mol
Exact Mass265.12
IUPAC Namecarboxy hydrogen carbonate;octan-2-yl nitrite
SMILESCCCCCCC(C)ON=O.O=C(O)OC(=O)O
InChIInChI=1S/C8H17NO2.C2H2O5/c1-3-4-5-6-7-8(2)11-9-10;3-1(4)7-2(5)6/h8H,3-7H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNIDBQZCGSXNHKO-UHFFFAOYSA-N
XLogP3.40
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;octan-2-yl nitrite
CID 174389700
3,5-dimethylbenzoic acid;octan-2-yl nitrite
CID 160913925
9-(3-heptyloxiran-2-yl)nonanoic acid;octan-2-yl nitrite
CID 174364520
heptadecan-2-yl hydrogen carbonate
CID 87300493
4-(dimethylamino)benzoic acid;octan-2-yl nitrite
CID 158388298
2-ethylhexylphosphonic acid;octan-2-yl nitrite
CID 160730008
hexadecan-2-yl propanoate
CID 154494346
[(2S)-dodecan-2-yl] propanoate
CID 162853259
2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite
CID 174751806
pentacosan-2-yl acetate
CID 173416941
nitroso 2-methyldecanoate
CID 174579613
acetic acid;tridecan-2-ol
CID 71339808

Frequently Asked Questions

What is the IUPAC name of carboxy hydrogen carbonate;octan-2-yl nitrite?
The IUPAC name of carboxy hydrogen carbonate;octan-2-yl nitrite (CID 174521360) is carboxy hydrogen carbonate;octan-2-yl nitrite.
What is the SMILES notation for carboxy hydrogen carbonate;octan-2-yl nitrite?
The canonical SMILES for carboxy hydrogen carbonate;octan-2-yl nitrite is CCCCCCC(C)ON=O.O=C(O)OC(=O)O.
What is the InChIKey of carboxy hydrogen carbonate;octan-2-yl nitrite?
The InChIKey is NIDBQZCGSXNHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2.C2H2O5/c1-3-4-5-6-7-8(2)11-9-10;3-1(4)7-2(5)6/h8H,3-7H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of carboxy hydrogen carbonate;octan-2-yl nitrite?
carboxy hydrogen carbonate;octan-2-yl nitrite has a molecular weight of 265.26 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy hydrogen carbonate;octan-2-yl nitrite is sourced from PubChem (CID 174521360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).