carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile)

C16H26N2O10 — CID 173416775

IUPACcarbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile)
SMILESN#CC1(OO)CCCCC1.N#CC1(OO)CCCCC1.O=C(O)O.O=C(O)O
InChIInChI=1S/2C7H11NO2.2CH2O3/c2*8-6-7(10-9)4-2-1-3-5-7;2*2-1(3)4/h2*9H,1-5H2;2*(H2,2,3,4)
InChIKeyCYBADUXLDCVZAB-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.85
Rot. Bonds2

About carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile)

carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile) (PubChem CID 173416775) has the molecular formula C16H26N2O10 and a molecular weight of 406.39 g/mol. Its IUPAC name is carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile).

Molecular Properties

Compound Namecarbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile)
PubChem CID173416775
Molecular FormulaC16H26N2O10
Molecular Weight406.39 g/mol
Exact Mass406.16
IUPAC Namecarbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile)
SMILESN#CC1(OO)CCCCC1.N#CC1(OO)CCCCC1.O=C(O)O.O=C(O)O
InChIInChI=1S/2C7H11NO2.2CH2O3/c2*8-6-7(10-9)4-2-1-3-5-7;2*2-1(3)4/h2*9H,1-5H2;2*(H2,2,3,4)
InChIKeyCYBADUXLDCVZAB-UHFFFAOYSA-N
XLogP3.85
TPSA221.56 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-methoxycycloheptane-1-carbonitrile
CID 15495961
1-silyloxycyclohexane-1-carbonitrile
CID 154461670
carbonic acid;cyclohexane;octahydrate
CID 175418638
(1-cyanocyclohexyl) 2-phenylsulfanylacetate
CID 71063207
1-(3-hydroxypropoxy)cyclooctane-1-carbonitrile
CID 103376575
1-(cyanoamino)cycloheptane-1-carboxylic acid
CID 164649141
(1-cyanocyclobutyl) cyclopentanecarboxylate
CID 123468975
1-hydroperoxy-1-(3-methylbut-1-ynyl)cyclohexane
CID 23263634
2-cyanospiro[3.6]decane-2-carboxylic acid
CID 65007970
1-acetylcyclohexane-1-carbonitrile
CID 18340732
3-(2-aminoethoxy)-3-cyanopiperidine-1-carboxylic acid
CID 122604949
3-cyano-3-cyclopentyloxycyclohexane-1-carboxylic acid
CID 70211080

Frequently Asked Questions

What is the IUPAC name of carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile)?
The IUPAC name of carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile) (CID 173416775) is carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile).
What is the SMILES notation for carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile)?
The canonical SMILES for carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile) is N#CC1(OO)CCCCC1.N#CC1(OO)CCCCC1.O=C(O)O.O=C(O)O.
What is the InChIKey of carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile)?
The InChIKey is CYBADUXLDCVZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H11NO2.2CH2O3/c2*8-6-7(10-9)4-2-1-3-5-7;2*2-1(3)4/h2*9H,1-5H2;2*(H2,2,3,4).
What are the key properties of carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile)?
carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile) has a molecular weight of 406.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;bis(1-hydroperoxycyclohexane-1-carbonitrile) is sourced from PubChem (CID 173416775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).