CID 174619786

C4H12BN2O5 — CID 174619786

IUPAC—
SMILESN.O=[N+]([O-])C(CO)(CO)CO.[B]
InChIInChI=1S/C4H9NO5.B.H3N/c6-1-4(2-7,3-8)5(9)10;;/h6-8H,1-3H2;;1H3
InChIKeyJTUKGZUMMYWBJJ-UHFFFAOYSA-N
MW178.96 g/mol
LogP-2.24
Rot. Bonds4

About CID 174619786

CID 174619786 (PubChem CID 174619786) has the molecular formula C4H12BN2O5 and a molecular weight of 178.96 g/mol.

Molecular Properties

Compound NameCID 174619786
PubChem CID174619786
Molecular FormulaC4H12BN2O5
Molecular Weight178.96 g/mol
Exact Mass179.08
IUPAC Name—
SMILESN.O=[N+]([O-])C(CO)(CO)CO.[B]
InChIInChI=1S/C4H9NO5.B.H3N/c6-1-4(2-7,3-8)5(9)10;;/h6-8H,1-3H2;;1H3
InChIKeyJTUKGZUMMYWBJJ-UHFFFAOYSA-N
XLogP-2.24
TPSA138.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.96
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

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2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial
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2-(hydroxymethyl)-2-nitropropane-1,3-diol;prop-2-enylsilane
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1,1'-biphenyl;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 161424002
2-(2-methylpropyl)-2-nitropropane-1,3-diol
CID 2783847
2-(hydroxymethyl)-2-nitropropane-1,3-diol;phenylphosphane
CID 174603848
2-nitro-2-pentylheptan-1-ol
CID 87201094
2-hexyl-2-nitrononan-1-ol
CID 87201075
2-butyl-2-nitroheptan-1-ol
CID 87201188
2-nitro-2-propyloctan-1-ol
CID 87201120
2-ethyl-2-nitropropane-1,3-diol;hexane-1,6-diamine
CID 131729996
2-bromo-1-phenylethanone;2-(hydroxymethyl)-2-nitropropane-1,3-diol
CID 174434455

Frequently Asked Questions

What is the IUPAC name of CID 174619786?
The IUPAC name of CID 174619786 (CID 174619786) is not available.
What is the SMILES notation for CID 174619786?
The canonical SMILES for CID 174619786 is N.O=[N+]([O-])C(CO)(CO)CO.[B].
What is the InChIKey of CID 174619786?
The InChIKey is JTUKGZUMMYWBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO5.B.H3N/c6-1-4(2-7,3-8)5(9)10;;/h6-8H,1-3H2;;1H3.
What are the key properties of CID 174619786?
CID 174619786 has a molecular weight of 178.96 g/mol, XLogP of -2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174619786 is sourced from PubChem (CID 174619786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).