2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde

C11H14N2O5 — CID 171858658

IUPAC2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
SMILESCNCC(O)C(O)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H14N2O5/c1-12-5-10(15)11(16)9-3-2-8(13(17)18)4-7(9)6-14/h2-4,6,10-12,15-16H,5H2,1H3
InChIKeyNDYNUGLCAIHAOC-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.02
Rot. Bonds6

About 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde

2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde (PubChem CID 171858658) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
PubChem CID171858658
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
SMILESCNCC(O)C(O)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H14N2O5/c1-12-5-10(15)11(16)9-3-2-8(13(17)18)4-7(9)6-14/h2-4,6,10-12,15-16H,5H2,1H3
InChIKeyNDYNUGLCAIHAOC-UHFFFAOYSA-N
XLogP0.02
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.02
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

1-(2-hydroxy-5-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858439
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde
CID 171858227
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858441
3-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitro-1H-pyridin-2-one
CID 171858342
3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
CID 171858418
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
CID 43273066
1-(3-fluoro-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858387
2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde
CID 171890145
4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901884
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde?
The IUPAC name of 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde (CID 171858658) is 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde is CNCC(O)C(O)c1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde?
The InChIKey is NDYNUGLCAIHAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-12-5-10(15)11(16)9-3-2-8(13(17)18)4-7(9)6-14/h2-4,6,10-12,15-16H,5H2,1H3.
What are the key properties of 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde?
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde has a molecular weight of 254.24 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde is sourced from PubChem (CID 171858658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).