4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde

C10H12N2O5 — CID 83108306

IUPAC4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NC(CO)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O5/c13-4-7-1-2-9(10(3-7)12(16)17)11-8(5-14)6-15/h1-4,8,11,14-15H,5-6H2
InChIKeyZTQQSRRZAUVPMZ-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.17
Rot. Bonds6

About 4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde

4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde (PubChem CID 83108306) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
PubChem CID83108306
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NC(CO)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O5/c13-4-7-1-2-9(10(3-7)12(16)17)11-8(5-14)6-15/h1-4,8,11,14-15H,5-6H2
InChIKeyZTQQSRRZAUVPMZ-UHFFFAOYSA-N
XLogP0.17
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
4-(4-hydroxybutan-2-ylamino)-3-nitrobenzaldehyde
CID 83187762
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
ethyl 2-(4-formyl-2-nitroanilino)propanoate
CID 83105127
3-(4-formyl-2-nitroanilino)-2-hydroxypropanamide
CID 106177769
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
3-nitro-4-(1-piperidin-1-ylpropan-2-ylamino)benzaldehyde
CID 83105128
4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde
CID 114332727
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde?
The IUPAC name of 4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde (CID 83108306) is 4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde?
The canonical SMILES for 4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde is O=Cc1ccc(NC(CO)CO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde?
The InChIKey is ZTQQSRRZAUVPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c13-4-7-1-2-9(10(3-7)12(16)17)11-8(5-14)6-15/h1-4,8,11,14-15H,5-6H2.
What are the key properties of 4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde?
4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde has a molecular weight of 240.21 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxypropan-2-ylamino)-3-nitrobenzaldehyde is sourced from PubChem (CID 83108306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).