2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial

C9H17NO7 — CID 87467041

IUPAC2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial
SMILESO=CCCCC=O.O=[N+]([O-])C(CO)(CO)CO
InChIInChI=1S/C5H8O2.C4H9NO5/c6-4-2-1-3-5-7;6-1-4(2-7,3-8)5(9)10/h4-5H,1-3H2;6-8H,1-3H2
InChIKeyMMMKQCQDUOKOLU-UHFFFAOYSA-N
MW251.23 g/mol
LogP-1.47
Rot. Bonds8

About 2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial

2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial (PubChem CID 87467041) has the molecular formula C9H17NO7 and a molecular weight of 251.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial
PubChem CID87467041
Molecular FormulaC9H17NO7
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial
SMILESO=CCCCC=O.O=[N+]([O-])C(CO)(CO)CO
InChIInChI=1S/C5H8O2.C4H9NO5/c6-4-2-1-3-5-7;6-1-4(2-7,3-8)5(9)10/h4-5H,1-3H2;6-8H,1-3H2
InChIKeyMMMKQCQDUOKOLU-UHFFFAOYSA-N
XLogP-1.47
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 174619786
CID 174619786
ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 174743250
2-(hydroxymethyl)-2-nitropropane-1,3-diol;prop-2-enylsilane
CID 174453521
5,5-dinitropentanal
CID 173217833
2-nitro-2-pentylheptan-1-ol
CID 87201094
1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 161424002
hydron;pentanedial
CID 87858118
pentanedial;silane
CID 173075190
pentanedial;periodic acid
CID 87536343
2-butyl-2-nitroheptan-1-ol
CID 87201188
2-(2-methylpropyl)-2-nitropropane-1,3-diol
CID 2783847
2-ethyl-2-nitrooctan-1-ol;nitric acid
CID 88722993

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial?
The IUPAC name of 2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial (CID 87467041) is 2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial.
What is the SMILES notation for 2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial?
The canonical SMILES for 2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial is O=CCCCC=O.O=[N+]([O-])C(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial?
The InChIKey is MMMKQCQDUOKOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H9NO5/c6-4-2-1-3-5-7;6-1-4(2-7,3-8)5(9)10/h4-5H,1-3H2;6-8H,1-3H2.
What are the key properties of 2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial?
2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial has a molecular weight of 251.23 g/mol, XLogP of -1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial is sourced from PubChem (CID 87467041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).