(2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate

C14H17N2O4P — CID 164838822

IUPAC(2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate
SMILESC[n+]1cc(P(=O)([O-])OCC2CCCO2)c2ccccc2n1
InChIInChI=1S/C14H17N2O4P/c1-16-9-14(12-6-2-3-7-13(12)15-16)21(17,18)20-10-11-5-4-8-19-11/h2-3,6-7,9,11H,4-5,8,10H2,1H3
InChIKeyFLXXMCCFHAMOAK-UHFFFAOYSA-N
MW308.27 g/mol
LogP0.43
Rot. Bonds4

About (2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate

(2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate (PubChem CID 164838822) has the molecular formula C14H17N2O4P and a molecular weight of 308.27 g/mol. Its IUPAC name is (2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate.

Molecular Properties

Compound Name(2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate
PubChem CID164838822
Molecular FormulaC14H17N2O4P
Molecular Weight308.27 g/mol
Exact Mass308.09
IUPAC Name(2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate
SMILESC[n+]1cc(P(=O)([O-])OCC2CCCO2)c2ccccc2n1
InChIInChI=1S/C14H17N2O4P/c1-16-9-14(12-6-2-3-7-13(12)15-16)21(17,18)20-10-11-5-4-8-19-11/h2-3,6-7,9,11H,4-5,8,10H2,1H3
InChIKeyFLXXMCCFHAMOAK-UHFFFAOYSA-N
XLogP0.43
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylphenyl) oxolan-2-ylmethyl phosphate
CID 154197869
4-[methyl(oxolan-2-ylmethyl)amino]quinazoline-2-carboxylic acid
CID 63868694
2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 154760702
2-(2H-indazol-3-yl)-N-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]acetamide
CID 96534569
2-N,4-N-dimethyl-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine
CID 80796036
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
4-[2-(oxolan-2-yl)ethylamino]quinazoline-2-carboxylic acid
CID 62405853
N'-(2-methylquinolin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41453104
N'-benzoyl-4-[[(2R)-oxolan-2-yl]methoxy]benzohydrazide
CID 2093036
N-[[3-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]-2-methylquinoline-4-carboxamide
CID 55708234
N-naphthalen-1-yl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580238
1-[4-(oxolan-2-ylmethoxy)phenyl]propan-1-one
CID 24702536

Frequently Asked Questions

What is the IUPAC name of (2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate?
The IUPAC name of (2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate (CID 164838822) is (2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate.
What is the SMILES notation for (2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate?
The canonical SMILES for (2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate is C[n+]1cc(P(=O)([O-])OCC2CCCO2)c2ccccc2n1.
What is the InChIKey of (2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate?
The InChIKey is FLXXMCCFHAMOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O4P/c1-16-9-14(12-6-2-3-7-13(12)15-16)21(17,18)20-10-11-5-4-8-19-11/h2-3,6-7,9,11H,4-5,8,10H2,1H3.
What are the key properties of (2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate?
(2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate has a molecular weight of 308.27 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcinnolin-2-ium-4-yl)-(oxolan-2-ylmethoxy)phosphinate is sourced from PubChem (CID 164838822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).