2-nitro-4-phenylbutane-1,3-diol

C10H13NO4 — CID 174640463

IUPAC2-nitro-4-phenylbutane-1,3-diol
SMILESO=[N+]([O-])C(CO)C(O)Cc1ccccc1
InChIInChI=1S/C10H13NO4/c12-7-9(11(14)15)10(13)6-8-4-2-1-3-5-8/h1-5,9-10,12-13H,6-7H2
InChIKeyUVWIVUXDEXYYSS-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.23
Rot. Bonds5

About 2-nitro-4-phenylbutane-1,3-diol

2-nitro-4-phenylbutane-1,3-diol (PubChem CID 174640463) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-nitro-4-phenylbutane-1,3-diol.

Molecular Properties

Compound Name2-nitro-4-phenylbutane-1,3-diol
PubChem CID174640463
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-nitro-4-phenylbutane-1,3-diol
SMILESO=[N+]([O-])C(CO)C(O)Cc1ccccc1
InChIInChI=1S/C10H13NO4/c12-7-9(11(14)15)10(13)6-8-4-2-1-3-5-8/h1-5,9-10,12-13H,6-7H2
InChIKeyUVWIVUXDEXYYSS-UHFFFAOYSA-N
XLogP0.23
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-5-phenylpentane-1,3,4-triol
CID 118708003
(1R,2S)-1-amino-1-(4-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171260882
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961
(3R,4S)-4-nitro-1-phenylhexan-3-ol
CID 101032365
(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
CID 71519985
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
(2S,3S)-3-benzylbutane-1,2,4-triol
CID 13198346
1,1-difluoro-3-phenylpropan-2-ol
CID 15085378
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
nitrobenzene;phenylmethanol
CID 160558550
(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol
CID 150861933
1-nitropropane-1,2,3-triol;toluene
CID 158460335

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-phenylbutane-1,3-diol?
The IUPAC name of 2-nitro-4-phenylbutane-1,3-diol (CID 174640463) is 2-nitro-4-phenylbutane-1,3-diol.
What is the SMILES notation for 2-nitro-4-phenylbutane-1,3-diol?
The canonical SMILES for 2-nitro-4-phenylbutane-1,3-diol is O=[N+]([O-])C(CO)C(O)Cc1ccccc1.
What is the InChIKey of 2-nitro-4-phenylbutane-1,3-diol?
The InChIKey is UVWIVUXDEXYYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c12-7-9(11(14)15)10(13)6-8-4-2-1-3-5-8/h1-5,9-10,12-13H,6-7H2.
What are the key properties of 2-nitro-4-phenylbutane-1,3-diol?
2-nitro-4-phenylbutane-1,3-diol has a molecular weight of 211.22 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-phenylbutane-1,3-diol is sourced from PubChem (CID 174640463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).