3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile

C12H13N3O4 — CID 104720129

IUPAC3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile
SMILESN#Cc1cccc(N2CCOC(CO)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c13-6-9-2-1-3-11(12(9)15(17)18)14-4-5-19-10(7-14)8-16/h1-3,10,16H,4-5,7-8H2
InChIKeyZNLVYFXIFASCIA-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.66
Rot. Bonds3

About 3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile

3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile (PubChem CID 104720129) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile
PubChem CID104720129
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile
SMILESN#Cc1cccc(N2CCOC(CO)C2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c13-6-9-2-1-3-11(12(9)15(17)18)14-4-5-19-10(7-14)8-16/h1-3,10,16H,4-5,7-8H2
InChIKeyZNLVYFXIFASCIA-UHFFFAOYSA-N
XLogP0.66
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 ≤ 50.66
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

[4-(2-nitrophenyl)morpholin-2-yl]methanol
CID 79839619
5-bromo-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 97350200
4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid
CID 81204138
2-(2-ethylmorpholin-4-yl)benzonitrile
CID 43429873
2,3-difluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 107934019
1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
CID 79839438
ethane;8-[2-(hydroxymethyl)morpholin-4-yl]quinoxaline-5-carbonitrile
CID 153398932
3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 104719954
4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 104712170
[4-(2,6-dichloro-4-nitrophenyl)morpholin-2-yl]methanol
CID 104917843
2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 104712992
[4-[2-(aminomethyl)-3-chlorophenyl]morpholin-2-yl]methanol
CID 81205346

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile?
The IUPAC name of 3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile (CID 104720129) is 3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile?
The canonical SMILES for 3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile is N#Cc1cccc(N2CCOC(CO)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile?
The InChIKey is ZNLVYFXIFASCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c13-6-9-2-1-3-11(12(9)15(17)18)14-4-5-19-10(7-14)8-16/h1-3,10,16H,4-5,7-8H2.
What are the key properties of 3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile?
3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile has a molecular weight of 263.25 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 104720129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).