2-(azetidin-1-yl)-5-nitrobenzaldehyde

C10H10N2O3 — CID 130156798

IUPAC2-(azetidin-1-yl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1N1CCC1
InChIInChI=1S/C10H10N2O3/c13-7-8-6-9(12(14)15)2-3-10(8)11-4-1-5-11/h2-3,6-7H,1,4-5H2
InChIKeyNOOHYVBDBMMBPM-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.62
Rot. Bonds3

About 2-(azetidin-1-yl)-5-nitrobenzaldehyde

2-(azetidin-1-yl)-5-nitrobenzaldehyde (PubChem CID 130156798) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(azetidin-1-yl)-5-nitrobenzaldehyde
PubChem CID130156798
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name2-(azetidin-1-yl)-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1N1CCC1
InChIInChI=1S/C10H10N2O3/c13-7-8-6-9(12(14)15)2-3-10(8)11-4-1-5-11/h2-3,6-7H,1,4-5H2
InChIKeyNOOHYVBDBMMBPM-UHFFFAOYSA-N
XLogP1.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
CID 43083204
5-nitro-2-(4-propan-2-ylpiperidin-1-yl)benzaldehyde
CID 103497725
(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
CID 168531238
1-(2-formyl-4-nitrophenyl)piperidine-3-carboxamide
CID 43083193
5-nitro-2-(4-pyridin-2-ylpiperazin-1-yl)benzaldehyde
CID 4903897
1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 23884700
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)azepane
CID 2731658
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-5-nitrobenzaldehyde?
The IUPAC name of 2-(azetidin-1-yl)-5-nitrobenzaldehyde (CID 130156798) is 2-(azetidin-1-yl)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(azetidin-1-yl)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(azetidin-1-yl)-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1N1CCC1.
What is the InChIKey of 2-(azetidin-1-yl)-5-nitrobenzaldehyde?
The InChIKey is NOOHYVBDBMMBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c13-7-8-6-9(12(14)15)2-3-10(8)11-4-1-5-11/h2-3,6-7H,1,4-5H2.
What are the key properties of 2-(azetidin-1-yl)-5-nitrobenzaldehyde?
2-(azetidin-1-yl)-5-nitrobenzaldehyde has a molecular weight of 206.20 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-yl)-5-nitrobenzaldehyde is sourced from PubChem (CID 130156798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).