4-cyanobutyl hydrogen carbonate;ethylcyclopropane

C11H19NO3 — CID 175185296

IUPAC4-cyanobutyl hydrogen carbonate;ethylcyclopropane
SMILESCCC1CC1.N#CCCCCOC(=O)O
InChIInChI=1S/C6H9NO3.C5H10/c7-4-2-1-3-5-10-6(8)9;1-2-5-3-4-5/h1-3,5H2,(H,8,9);5H,2-4H2,1H3
InChIKeyCWCPDUPELDAPKT-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.18
Rot. Bonds5

About 4-cyanobutyl hydrogen carbonate;ethylcyclopropane

4-cyanobutyl hydrogen carbonate;ethylcyclopropane (PubChem CID 175185296) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-cyanobutyl hydrogen carbonate;ethylcyclopropane.

Molecular Properties

Compound Name4-cyanobutyl hydrogen carbonate;ethylcyclopropane
PubChem CID175185296
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-cyanobutyl hydrogen carbonate;ethylcyclopropane
SMILESCCC1CC1.N#CCCCCOC(=O)O
InChIInChI=1S/C6H9NO3.C5H10/c7-4-2-1-3-5-10-6(8)9;1-2-5-3-4-5/h1-3,5H2,(H,8,9);5H,2-4H2,1H3
InChIKeyCWCPDUPELDAPKT-UHFFFAOYSA-N
XLogP3.18
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

azane;2-cyanoethyl hydrogen carbonate
CID 174589632
4-cyanobutyl 5-cyanopentanoate
CID 88549953
3-cyanopropyl nonyl carbonate
CID 155213062
acetic acid;ethylcyclopropane
CID 175213909
11-carboxyoxyundecyl hydrogen carbonate
CID 87454351
6-carboxyoxyhexyl hydrogen carbonate
CID 10420507
heptaheptacontyl hydrogen carbonate
CID 162768324
2-aminoacetic acid;ethylcyclopropane
CID 144543522
butyl hydrogen carbonate
CID 157271096
3-cyanopropyl 2-methylbutanoate
CID 59866982
(2R)-2-(4-cyanobutoxy)propanoic acid
CID 104875176
carbonic acid;5-carboxyoxypentyl hydrogen carbonate
CID 87376927

Frequently Asked Questions

What is the IUPAC name of 4-cyanobutyl hydrogen carbonate;ethylcyclopropane?
The IUPAC name of 4-cyanobutyl hydrogen carbonate;ethylcyclopropane (CID 175185296) is 4-cyanobutyl hydrogen carbonate;ethylcyclopropane.
What is the SMILES notation for 4-cyanobutyl hydrogen carbonate;ethylcyclopropane?
The canonical SMILES for 4-cyanobutyl hydrogen carbonate;ethylcyclopropane is CCC1CC1.N#CCCCCOC(=O)O.
What is the InChIKey of 4-cyanobutyl hydrogen carbonate;ethylcyclopropane?
The InChIKey is CWCPDUPELDAPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3.C5H10/c7-4-2-1-3-5-10-6(8)9;1-2-5-3-4-5/h1-3,5H2,(H,8,9);5H,2-4H2,1H3.
What are the key properties of 4-cyanobutyl hydrogen carbonate;ethylcyclopropane?
4-cyanobutyl hydrogen carbonate;ethylcyclopropane has a molecular weight of 213.28 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyanobutyl hydrogen carbonate;ethylcyclopropane is sourced from PubChem (CID 175185296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).