2-ethylpentanenitrile;phosphoric acid;hydrate

C7H18NO5P — CID 87127750

IUPAC2-ethylpentanenitrile;phosphoric acid;hydrate
SMILESCCCC(C#N)CC.O.O=P(O)(O)O
InChIInChI=1S/C7H13N.H3O4P.H2O/c1-3-5-7(4-2)6-8;1-5(2,3)4;/h7H,3-5H2,1-2H3;(H3,1,2,3,4);1H2
InChIKeyRDWIHBTXAHFWTE-UHFFFAOYSA-N
MW227.20 g/mol
LogP0.58
Rot. Bonds3

About 2-ethylpentanenitrile;phosphoric acid;hydrate

2-ethylpentanenitrile;phosphoric acid;hydrate (PubChem CID 87127750) has the molecular formula C7H18NO5P and a molecular weight of 227.20 g/mol. Its IUPAC name is 2-ethylpentanenitrile;phosphoric acid;hydrate.

Molecular Properties

Compound Name2-ethylpentanenitrile;phosphoric acid;hydrate
PubChem CID87127750
Molecular FormulaC7H18NO5P
Molecular Weight227.20 g/mol
Exact Mass227.09
IUPAC Name2-ethylpentanenitrile;phosphoric acid;hydrate
SMILESCCCC(C#N)CC.O.O=P(O)(O)O
InChIInChI=1S/C7H13N.H3O4P.H2O/c1-3-5-7(4-2)6-8;1-5(2,3)4;/h7H,3-5H2,1-2H3;(H3,1,2,3,4);1H2
InChIKeyRDWIHBTXAHFWTE-UHFFFAOYSA-N
XLogP0.58
TPSA133.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.20
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylpentanenitrile;phosphoric acid;hydrate?
The IUPAC name of 2-ethylpentanenitrile;phosphoric acid;hydrate (CID 87127750) is 2-ethylpentanenitrile;phosphoric acid;hydrate.
What is the SMILES notation for 2-ethylpentanenitrile;phosphoric acid;hydrate?
The canonical SMILES for 2-ethylpentanenitrile;phosphoric acid;hydrate is CCCC(C#N)CC.O.O=P(O)(O)O.
What is the InChIKey of 2-ethylpentanenitrile;phosphoric acid;hydrate?
The InChIKey is RDWIHBTXAHFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.H3O4P.H2O/c1-3-5-7(4-2)6-8;1-5(2,3)4;/h7H,3-5H2,1-2H3;(H3,1,2,3,4);1H2.
What are the key properties of 2-ethylpentanenitrile;phosphoric acid;hydrate?
2-ethylpentanenitrile;phosphoric acid;hydrate has a molecular weight of 227.20 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpentanenitrile;phosphoric acid;hydrate is sourced from PubChem (CID 87127750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).