4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde

C9H8N2O3 — CID 87074009

IUPAC4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde
SMILESO=Cc1ccc([C@H]2CN2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3/c12-5-7-2-1-6(8-4-10-8)3-9(7)11(13)14/h1-3,5,8,10H,4H2/t8-/m1/s1
InChIKeyVNZSVDSCISUJCZ-MRVPVSSYSA-N
MW192.17 g/mol
LogP1.05
Rot. Bonds3

About 4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde

4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde (PubChem CID 87074009) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde
PubChem CID87074009
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde
SMILESO=Cc1ccc([C@H]2CN2)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3/c12-5-7-2-1-6(8-4-10-8)3-9(7)11(13)14/h1-3,5,8,10H,4H2/t8-/m1/s1
InChIKeyVNZSVDSCISUJCZ-MRVPVSSYSA-N
XLogP1.05
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde?
The IUPAC name of 4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde (CID 87074009) is 4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde.
What is the SMILES notation for 4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde?
The canonical SMILES for 4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde is O=Cc1ccc([C@H]2CN2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde?
The InChIKey is VNZSVDSCISUJCZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8N2O3/c12-5-7-2-1-6(8-4-10-8)3-9(7)11(13)14/h1-3,5,8,10H,4H2/t8-/m1/s1.
What are the key properties of 4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde?
4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde has a molecular weight of 192.17 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde is sourced from PubChem (CID 87074009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).