3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde

C12H16N2O5 — CID 171890933

IUPAC3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde
SMILESCNCCC(O)C(O)c1cc(C=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-13-3-2-11(16)12(17)9-4-8(7-15)5-10(6-9)14(18)19/h4-7,11-13,16-17H,2-3H2,1H3
InChIKeyGMLGBWLUCYDRHG-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.41
Rot. Bonds7

About 3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde

3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde (PubChem CID 171890933) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde
PubChem CID171890933
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde
SMILESCNCCC(O)C(O)c1cc(C=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-13-3-2-11(16)12(17)9-4-8(7-15)5-10(6-9)14(18)19/h4-7,11-13,16-17H,2-3H2,1H3
InChIKeyGMLGBWLUCYDRHG-UHFFFAOYSA-N
XLogP0.41
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.41
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

methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171884010
1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926
5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one
CID 171890616
4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894280
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
CID 171890856
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
methyl 3-nitro-5-(1,2,4-trihydroxybutyl)benzoate
CID 171873261
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol
CID 171891378
methyl 3-(4-chloro-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171894761
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360

Frequently Asked Questions

What is the IUPAC name of 3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde?
The IUPAC name of 3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde (CID 171890933) is 3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde.
What is the SMILES notation for 3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde?
The canonical SMILES for 3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde is CNCCC(O)C(O)c1cc(C=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde?
The InChIKey is GMLGBWLUCYDRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-13-3-2-11(16)12(17)9-4-8(7-15)5-10(6-9)14(18)19/h4-7,11-13,16-17H,2-3H2,1H3.
What are the key properties of 3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde?
3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde has a molecular weight of 268.27 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-dihydroxy-4-(methylamino)butyl]-5-nitrobenzaldehyde is sourced from PubChem (CID 171890933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).