2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde

C13H15BrN2O4 — CID 122587142

IUPAC2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
SMILESO=CCN(c1ccc(Br)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H15BrN2O4/c14-10-1-2-12(13(9-10)16(18)19)15(5-6-17)11-3-7-20-8-4-11/h1-2,6,9,11H,3-5,7-8H2
InChIKeyZLGLZVMLSQQLOO-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.54
Rot. Bonds5

About 2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde

2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde (PubChem CID 122587142) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde.

Molecular Properties

Compound Name2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
PubChem CID122587142
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
SMILESO=CCN(c1ccc(Br)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C13H15BrN2O4/c14-10-1-2-12(13(9-10)16(18)19)15(5-6-17)11-3-7-20-8-4-11/h1-2,6,9,11H,3-5,7-8H2
InChIKeyZLGLZVMLSQQLOO-UHFFFAOYSA-N
XLogP2.54
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 63462686
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
CID 145351291
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
CID 148922718
N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 140744470
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
CID 135157941
4-(4-bromo-2-nitrophenyl)sulfanyloxane
CID 62991760
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde?
The IUPAC name of 2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde (CID 122587142) is 2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde.
What is the SMILES notation for 2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde?
The canonical SMILES for 2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde is O=CCN(c1ccc(Br)cc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of 2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde?
The InChIKey is ZLGLZVMLSQQLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-10-1-2-12(13(9-10)16(18)19)15(5-6-17)11-3-7-20-8-4-11/h1-2,6,9,11H,3-5,7-8H2.
What are the key properties of 2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde?
2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde has a molecular weight of 343.18 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde is sourced from PubChem (CID 122587142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).