[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol

C14H17N3O4 — CID 111912633

IUPAC[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol
SMILESO=[N+]([O-])c1ccc2oc(CN3CCCC(CO)C3)nc2c1
InChIInChI=1S/C14H17N3O4/c18-9-10-2-1-5-16(7-10)8-14-15-12-6-11(17(19)20)3-4-13(12)21-14/h3-4,6,10,18H,1-2,5,7-9H2
InChIKeyHBCRICVIRZZBGE-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.94
Rot. Bonds4

About [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol

[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol (PubChem CID 111912633) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol
PubChem CID111912633
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol
SMILESO=[N+]([O-])c1ccc2oc(CN3CCCC(CO)C3)nc2c1
InChIInChI=1S/C14H17N3O4/c18-9-10-2-1-5-16(7-10)8-14-15-12-6-11(17(19)20)3-4-13(12)21-14/h3-4,6,10,18H,1-2,5,7-9H2
InChIKeyHBCRICVIRZZBGE-UHFFFAOYSA-N
XLogP1.94
TPSA92.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methanol
CID 111913109
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-3-yl]methanol
CID 60670163
cyclobutyl-[4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 75424908
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
(3S,4R)-1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120760836
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79884179
(3R)-1-(5-nitro-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 97169191
(1S,2S,3R)-2,3-dimethyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1-oxide
CID 96830789
3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 71975112
(3R)-3-methyl-4-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 96831190
3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
CID 106136778
[1-(5-nitro-1,3-benzoxazol-2-yl)piperidin-4-yl]methanamine
CID 71644867

Frequently Asked Questions

What is the IUPAC name of [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol (CID 111912633) is [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol is O=[N+]([O-])c1ccc2oc(CN3CCCC(CO)C3)nc2c1.
What is the InChIKey of [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol?
The InChIKey is HBCRICVIRZZBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-9-10-2-1-5-16(7-10)8-14-15-12-6-11(17(19)20)3-4-13(12)21-14/h3-4,6,10,18H,1-2,5,7-9H2.
What are the key properties of [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol?
[1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol has a molecular weight of 291.31 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-nitro-1,3-benzoxazol-2-yl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 111912633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).