4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde

C14H19N3O4 — CID 107223439

IUPAC4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(N2CCCN(CCO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c18-9-8-15-4-1-5-16(7-6-15)13-3-2-12(11-19)10-14(13)17(20)21/h2-3,10-11,18H,1,4-9H2
InChIKeyVIBOADJVAYNVGB-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.91
Rot. Bonds5

About 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde

4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde (PubChem CID 107223439) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde
PubChem CID107223439
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(N2CCCN(CCO)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O4/c18-9-8-15-4-1-5-16(7-6-15)13-3-2-12(11-19)10-14(13)17(20)21/h2-3,10-11,18H,1,4-9H2
InChIKeyVIBOADJVAYNVGB-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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Related Compounds

4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 63608498
2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 102605159
2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 107226740
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
CID 9311020
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
2-[4-(4-nitro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 63309676
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde (CID 107223439) is 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde is O=Cc1ccc(N2CCCN(CCO)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde?
The InChIKey is VIBOADJVAYNVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-9-8-15-4-1-5-16(7-6-15)13-3-2-12(11-19)10-14(13)17(20)21/h2-3,10-11,18H,1,4-9H2.
What are the key properties of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde?
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-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 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-3-nitrobenzaldehyde is sourced from PubChem (CID 107223439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).