4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile

C12H13N3O4 — CID 133437639

IUPAC4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile
SMILESN#CC1CN(c2cc(CO)ccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C12H13N3O4/c13-6-10-7-14(3-4-19-10)12-5-9(8-16)1-2-11(12)15(17)18/h1-2,5,10,16H,3-4,7-8H2
InChIKeyXOYPPBOTUZJZAQ-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.82
Rot. Bonds3

About 4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile

4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile (PubChem CID 133437639) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile
PubChem CID133437639
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile
SMILESN#CC1CN(c2cc(CO)ccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C12H13N3O4/c13-6-10-7-14(3-4-19-10)12-5-9(8-16)1-2-11(12)15(17)18/h1-2,5,10,16H,3-4,7-8H2
InChIKeyXOYPPBOTUZJZAQ-UHFFFAOYSA-N
XLogP0.82
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.82
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

3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid
CID 82784039
4-(5-chloro-2-nitrophenyl)morpholine-2-carbonitrile
CID 115469457
[3-[2-(methoxymethyl)morpholin-4-yl]-4-nitrophenyl]methanol
CID 133437883
4-(4-fluoro-2-nitrophenyl)morpholine-2-carbonitrile
CID 78946425
[3-[2-(5-methylfuran-2-yl)morpholin-4-yl]-4-nitrophenyl]methanol
CID 133438604
4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 79674902
[3-[2-(3-methoxyphenyl)morpholin-4-yl]-4-nitrophenyl]methanol
CID 133438449
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
CID 79675221
4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile
CID 103269477
methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
CID 133388554
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437679

Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile (CID 133437639) is 4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile is N#CC1CN(c2cc(CO)ccc2[N+](=O)[O-])CCO1.
What is the InChIKey of 4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile?
The InChIKey is XOYPPBOTUZJZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c13-6-10-7-14(3-4-19-10)12-5-9(8-16)1-2-11(12)15(17)18/h1-2,5,10,16H,3-4,7-8H2.
What are the key properties of 4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile?
4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile has a molecular weight of 263.25 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile is sourced from PubChem (CID 133437639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).