4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde

C14H19N3O4 — CID 86628216

IUPAC4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde
SMILESCOCCN1CCN(c2ccc(C=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H19N3O4/c1-21-9-8-15-4-6-16(7-5-15)13-3-2-12(11-18)14(10-13)17(19)20/h2-3,10-11H,4-9H2,1H3
InChIKeyNNQWREYELDDTNU-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.18
Rot. Bonds6

About 4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde

4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde (PubChem CID 86628216) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde
PubChem CID86628216
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde
SMILESCOCCN1CCN(c2ccc(C=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H19N3O4/c1-21-9-8-15-4-6-16(7-5-15)13-3-2-12(11-18)14(10-13)17(19)20/h2-3,10-11H,4-9H2,1H3
InChIKeyNNQWREYELDDTNU-UHFFFAOYSA-N
XLogP1.18
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.18
H-Bond Donors ≤ 50
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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Related Compounds

1-[2-(2-methoxyethoxy)ethyl]-4-(3-methyl-4-nitrophenyl)piperazine
CID 126838500
1-(2-methoxyethyl)-4-(2-nitro-5-propan-2-ylphenyl)piperazine
CID 168729115
1-(4-chloro-3-nitrophenyl)-4-propylpiperazine
CID 22345152
2-methyl-4-(4-propylpiperazin-1-yl)benzaldehyde
CID 55038619
1-(4-bromophenyl)-4-(2-methoxyethyl)piperazine
CID 126963334
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475
1-(4-methyl-3-nitrophenyl)-4-prop-2-enylpiperazine
CID 22345192
1-(4-ethenyl-3-nitrophenyl)piperidine
CID 67906048
1-(2-methoxyethyl)-4-(4-phenylphenyl)piperazine
CID 175772124
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
4-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 131887743
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde?
The IUPAC name of 4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde (CID 86628216) is 4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde.
What is the SMILES notation for 4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde?
The canonical SMILES for 4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde is COCCN1CCN(c2ccc(C=O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde?
The InChIKey is NNQWREYELDDTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-21-9-8-15-4-6-16(7-5-15)13-3-2-12(11-18)14(10-13)17(19)20/h2-3,10-11H,4-9H2,1H3.
What are the key properties of 4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde?
4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde has a molecular weight of 293.32 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethyl)piperazin-1-yl]-2-nitrobenzaldehyde is sourced from PubChem (CID 86628216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).