4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde

C11H14N2O4 — CID 83187762

IUPAC4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
SMILESCC(CCO)Nc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-8(4-5-14)12-10-3-2-9(7-15)6-11(10)13(16)17/h2-3,6-8,12,14H,4-5H2,1H3
InChIKeyVYIVVYGCBGLDRJ-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.59
Rot. Bonds6

About 4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde

4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde (PubChem CID 83187762) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
PubChem CID83187762
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
SMILESCC(CCO)Nc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-8(4-5-14)12-10-3-2-9(7-15)6-11(10)13(16)17/h2-3,6-8,12,14H,4-5H2,1H3
InChIKeyVYIVVYGCBGLDRJ-UHFFFAOYSA-N
XLogP1.59
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.59
H-Bond Donors ≤ 52
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-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
CID 83108306
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde
CID 83105128
ethyl 2-(4-formyl-2-nitroanilino)propanoate
CID 83105127
3-[4-(ethylamino)-3-nitroanilino]butan-1-ol
CID 70138520
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
3-(4-formyl-2-nitroanilino)-2-hydroxypropanamide
CID 106177769
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
CID 9109260
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde?
The IUPAC name of 4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde (CID 83187762) is 4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde is CC(CCO)Nc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde?
The InChIKey is VYIVVYGCBGLDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8(4-5-14)12-10-3-2-9(7-15)6-11(10)13(16)17/h2-3,6-8,12,14H,4-5H2,1H3.
What are the key properties of 4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde?
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde has a molecular weight of 238.24 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde is sourced from PubChem (CID 83187762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).