1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol

C12H18N2O5 — CID 171890926

IUPAC1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc([N+](=O)[O-])c(CO)c1
InChIInChI=1S/C12H18N2O5/c1-13-5-4-11(16)12(17)8-2-3-10(14(18)19)9(6-8)7-15/h2-3,6,11-13,15-17H,4-5,7H2,1H3
InChIKeyOVRXDSPPIIPQSY-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.09
Rot. Bonds7

About 1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol

1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171890926) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171890926
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc([N+](=O)[O-])c(CO)c1
InChIInChI=1S/C12H18N2O5/c1-13-5-4-11(16)12(17)8-2-3-10(14(18)19)9(6-8)7-15/h2-3,6,11-13,15-17H,4-5,7H2,1H3
InChIKeyOVRXDSPPIIPQSY-UHFFFAOYSA-N
XLogP0.09
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
CID 171890856
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
2,3-dihydroxy-3-[3-(hydroxymethyl)-4-nitrophenyl]propanoic acid
CID 170824666
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171890514
5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one
CID 171890616
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
4-amino-1-(3-methyl-4-nitrophenyl)butane-1,2-diol
CID 171881730
2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
CID 171873213

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol (CID 171890926) is 1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc([N+](=O)[O-])c(CO)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is OVRXDSPPIIPQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-13-5-4-11(16)12(17)8-2-3-10(14(18)19)9(6-8)7-15/h2-3,6,11-13,15-17H,4-5,7H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol?
1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol has a molecular weight of 270.28 g/mol, XLogP of 0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).