1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol

C16H19NO5 — CID 161424002

IUPAC1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol
SMILESO=[N+]([O-])C(CO)(CO)CO.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C4H9NO5/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;6-1-4(2-7,3-8)5(9)10/h1-10H;6-8H,1-3H2
InChIKeyVXCOTTBWIOYWHL-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.33
Rot. Bonds5

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

1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol (PubChem CID 161424002) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol.

Molecular Properties

Compound Name1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol
PubChem CID161424002
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol
SMILESO=[N+]([O-])C(CO)(CO)CO.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.C4H9NO5/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;6-1-4(2-7,3-8)5(9)10/h1-10H;6-8H,1-3H2
InChIKeyVXCOTTBWIOYWHL-UHFFFAOYSA-N
XLogP1.33
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(hydroxymethyl)-2-nitropropane-1,3-diol;phenylphosphane
CID 174603848
2-nitro-2-(2-phenylethyl)propane-1,3-diol
CID 66837691
2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 174434455
CID 174619786
CID 174619786
ethanamine;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 174743250
bis(1,1'-biphenyl);carbonate
CID 23514328
1-(3-methyl-3-nitrobutyl)-4-phenylpyridin-1-ium perchlorate
CID 13163155
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
acetic acid;1,1'-biphenyl;ethane
CID 91464981
acetic acid;1,1'-biphenyl;zinc
CID 70522083
benzene;tris(1,1'-biphenyl)
CID 162155747
(4-phenylphenyl) 2-methyl-2-nitrobutanoate
CID 89476105

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol?
The IUPAC name of 1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol (CID 161424002) is 1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol.
What is the SMILES notation for 1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol?
The canonical SMILES for 1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol is O=[N+]([O-])C(CO)(CO)CO.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol?
The InChIKey is VXCOTTBWIOYWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C4H9NO5/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;6-1-4(2-7,3-8)5(9)10/h1-10H;6-8H,1-3H2.
What are the key properties of 1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol?
1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol has a molecular weight of 305.33 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol is sourced from PubChem (CID 161424002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).