2-cyanoethyl dihydrogen phosphate;cyclohexanamine

C9H19N2O4P — CID 170844693

IUPAC2-cyanoethyl dihydrogen phosphate;cyclohexanamine
SMILESN#CCCOP(=O)(O)O.NC1CCCCC1
InChIInChI=1S/C6H13N.C3H6NO4P/c7-6-4-2-1-3-5-6;4-2-1-3-8-9(5,6)7/h6H,1-5,7H2;1,3H2,(H2,5,6,7)
InChIKeyPTPZLPHAGQZKDZ-UHFFFAOYSA-N
MW250.23 g/mol
LogP1.29
Rot. Bonds3

About 2-cyanoethyl dihydrogen phosphate;cyclohexanamine

2-cyanoethyl dihydrogen phosphate;cyclohexanamine (PubChem CID 170844693) has the molecular formula C9H19N2O4P and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-cyanoethyl dihydrogen phosphate;cyclohexanamine.

Molecular Properties

Compound Name2-cyanoethyl dihydrogen phosphate;cyclohexanamine
PubChem CID170844693
Molecular FormulaC9H19N2O4P
Molecular Weight250.23 g/mol
Exact Mass250.11
IUPAC Name2-cyanoethyl dihydrogen phosphate;cyclohexanamine
SMILESN#CCCOP(=O)(O)O.NC1CCCCC1
InChIInChI=1S/C6H13N.C3H6NO4P/c7-6-4-2-1-3-5-6;4-2-1-3-8-9(5,6)7/h6H,1-5,7H2;1,3H2,(H2,5,6,7)
InChIKeyPTPZLPHAGQZKDZ-UHFFFAOYSA-N
XLogP1.29
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexanamine;2,3-dihydroxypropyl dihydrogen phosphate
CID 71317128
cyclohexylmethyl dihydrogen phosphate
CID 14982025
bis(cyclohexanamine);ethane;(2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate
CID 78069846
(2-bromoacetyl)phosphonic acid;cyclohexanamine
CID 87391055
2-(dicyclohexylamino)ethyl dihydrogen phosphate
CID 90860434
17-cyclopentylheptadecyl dihydrogen phosphate
CID 19374057
2-(cyclopentylmethylsulfonyl)ethyl dihydrogen phosphate
CID 11300242
3-(cyclopentylmethoxy)propanenitrile
CID 66324120
bis(cycloheptanamine);platinum(2+);dichloride
CID 3038593
cyclopentanamine;platinum(2+)
CID 21144800
acetonitrile;cyclohexanamine;ethane
CID 142319693
2-cyanoethyl prop-2-enyl hydrogen phosphate
CID 23116812

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl dihydrogen phosphate;cyclohexanamine?
The IUPAC name of 2-cyanoethyl dihydrogen phosphate;cyclohexanamine (CID 170844693) is 2-cyanoethyl dihydrogen phosphate;cyclohexanamine.
What is the SMILES notation for 2-cyanoethyl dihydrogen phosphate;cyclohexanamine?
The canonical SMILES for 2-cyanoethyl dihydrogen phosphate;cyclohexanamine is N#CCCOP(=O)(O)O.NC1CCCCC1.
What is the InChIKey of 2-cyanoethyl dihydrogen phosphate;cyclohexanamine?
The InChIKey is PTPZLPHAGQZKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C3H6NO4P/c7-6-4-2-1-3-5-6;4-2-1-3-8-9(5,6)7/h6H,1-5,7H2;1,3H2,(H2,5,6,7).
What are the key properties of 2-cyanoethyl dihydrogen phosphate;cyclohexanamine?
2-cyanoethyl dihydrogen phosphate;cyclohexanamine has a molecular weight of 250.23 g/mol, XLogP of 1.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl dihydrogen phosphate;cyclohexanamine is sourced from PubChem (CID 170844693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).