2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde

C14H19N3O4 — CID 66056408

IUPAC2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde
SMILESCN(C)CC1CC(O)CN1c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C14H19N3O4/c1-15(2)7-12-6-13(19)8-16(12)14-4-3-11(17(20)21)5-10(14)9-18/h3-5,9,12-13,19H,6-8H2,1-2H3
InChIKeyJBIRZXBFJILYHH-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.91
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde

2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde (PubChem CID 66056408) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde
PubChem CID66056408
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde
SMILESCN(C)CC1CC(O)CN1c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C14H19N3O4/c1-15(2)7-12-6-13(19)8-16(12)14-4-3-11(17(20)21)5-10(14)9-18/h3-5,9,12-13,19H,6-8H2,1-2H3
InChIKeyJBIRZXBFJILYHH-UHFFFAOYSA-N
XLogP0.91
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde (CID 66056408) is 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde is CN(C)CC1CC(O)CN1c1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde?
The InChIKey is JBIRZXBFJILYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-15(2)7-12-6-13(19)8-16(12)14-4-3-11(17(20)21)5-10(14)9-18/h3-5,9,12-13,19H,6-8H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde?
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde has a molecular weight of 293.32 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-nitrobenzaldehyde is sourced from PubChem (CID 66056408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).