2-methylpropanoic acid;2-nitroethane-1,1,1-triol

C6H13NO7 — CID 174862802

IUPAC2-methylpropanoic acid;2-nitroethane-1,1,1-triol
SMILESCC(C)C(=O)O.O=[N+]([O-])CC(O)(O)O
InChIInChI=1S/C4H8O2.C2H5NO5/c1-3(2)4(5)6;4-2(5,6)1-3(7)8/h3H,1-2H3,(H,5,6);4-6H,1H2
InChIKeyPKFCEAMADNJBKM-UHFFFAOYSA-N
MW211.17 g/mol
LogP-1.38
Rot. Bonds3

About 2-methylpropanoic acid;2-nitroethane-1,1,1-triol

2-methylpropanoic acid;2-nitroethane-1,1,1-triol (PubChem CID 174862802) has the molecular formula C6H13NO7 and a molecular weight of 211.17 g/mol. Its IUPAC name is 2-methylpropanoic acid;2-nitroethane-1,1,1-triol.

Molecular Properties

Compound Name2-methylpropanoic acid;2-nitroethane-1,1,1-triol
PubChem CID174862802
Molecular FormulaC6H13NO7
Molecular Weight211.17 g/mol
Exact Mass211.07
IUPAC Name2-methylpropanoic acid;2-nitroethane-1,1,1-triol
SMILESCC(C)C(=O)O.O=[N+]([O-])CC(O)(O)O
InChIInChI=1S/C4H8O2.C2H5NO5/c1-3(2)4(5)6;4-2(5,6)1-3(7)8/h3H,1-2H3,(H,5,6);4-6H,1H2
InChIKeyPKFCEAMADNJBKM-UHFFFAOYSA-N
XLogP-1.38
TPSA141.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoic acid;2-nitroethane-1,1,1-triol?
The IUPAC name of 2-methylpropanoic acid;2-nitroethane-1,1,1-triol (CID 174862802) is 2-methylpropanoic acid;2-nitroethane-1,1,1-triol.
What is the SMILES notation for 2-methylpropanoic acid;2-nitroethane-1,1,1-triol?
The canonical SMILES for 2-methylpropanoic acid;2-nitroethane-1,1,1-triol is CC(C)C(=O)O.O=[N+]([O-])CC(O)(O)O.
What is the InChIKey of 2-methylpropanoic acid;2-nitroethane-1,1,1-triol?
The InChIKey is PKFCEAMADNJBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C2H5NO5/c1-3(2)4(5)6;4-2(5,6)1-3(7)8/h3H,1-2H3,(H,5,6);4-6H,1H2.
What are the key properties of 2-methylpropanoic acid;2-nitroethane-1,1,1-triol?
2-methylpropanoic acid;2-nitroethane-1,1,1-triol has a molecular weight of 211.17 g/mol, XLogP of -1.38, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoic acid;2-nitroethane-1,1,1-triol is sourced from PubChem (CID 174862802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).