4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde

C12H16N2O4 — CID 54995395

IUPAC4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde
SMILESCC(C)N(CCO)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-9(2)13(5-6-15)11-4-3-10(8-16)7-12(11)14(17)18/h3-4,7-9,15H,5-6H2,1-2H3
InChIKeyMGOOSOOOQAEHLO-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.61
Rot. Bonds6

About 4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde

4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde (PubChem CID 54995395) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde
PubChem CID54995395
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde
SMILESCC(C)N(CCO)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-9(2)13(5-6-15)11-4-3-10(8-16)7-12(11)14(17)18/h3-4,7-9,15H,5-6H2,1-2H3
InChIKeyMGOOSOOOQAEHLO-UHFFFAOYSA-N
XLogP1.61
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
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-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661522
2-[N-(cyanomethyl)-4-formyl-2-nitroanilino]acetonitrile
CID 43122011
N-ethyl-3-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82990338
(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 82951161
4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde
CID 60913384
4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 82959767
3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 61145730
3-nitro-4-(1-oxopropan-2-yl)benzaldehyde
CID 134639381
4-hydroxy-3-nitrobenzaldehyde
CID 18169
N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935040

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde (CID 54995395) is 4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde is CC(C)N(CCO)c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde?
The InChIKey is MGOOSOOOQAEHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(2)13(5-6-15)11-4-3-10(8-16)7-12(11)14(17)18/h3-4,7-9,15H,5-6H2,1-2H3.
What are the key properties of 4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde?
4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde has a molecular weight of 252.27 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(propan-2-yl)amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 54995395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).