4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol

C11H16N2O5 — CID 171881976

IUPAC4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
SMILESCOc1ccc([N+](=O)[O-])cc1C(O)C(O)CCN
InChIInChI=1S/C11H16N2O5/c1-18-10-3-2-7(13(16)17)6-8(10)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4-5,12H2,1H3
InChIKeyCUBOAEKDAAXYOX-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.35
Rot. Bonds6

About 4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol

4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol (PubChem CID 171881976) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
PubChem CID171881976
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
SMILESCOc1ccc([N+](=O)[O-])cc1C(O)C(O)CCN
InChIInChI=1S/C11H16N2O5/c1-18-10-3-2-7(13(16)17)6-8(10)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4-5,12H2,1H3
InChIKeyCUBOAEKDAAXYOX-UHFFFAOYSA-N
XLogP0.35
TPSA118.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.35
H-Bond Donors ≤ 53
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-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
CID 171881755
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171881905
4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
CID 4641694
tert-butyl N-[2,3-dihydroxy-3-(2-methoxy-5-nitrophenyl)propyl]carbamate
CID 170832834
1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol
CID 170818557
1-(2-methoxy-5-nitrophenyl)propan-1-amine
CID 43825597
1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682
2-bromo-2-(2-methoxy-5-nitrophenyl)acetic acid
CID 18913798
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol (CID 171881976) is 4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol is COc1ccc([N+](=O)[O-])cc1C(O)C(O)CCN.
What is the InChIKey of 4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol?
The InChIKey is CUBOAEKDAAXYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-18-10-3-2-7(13(16)17)6-8(10)11(15)9(14)4-5-12/h2-3,6,9,11,14-15H,4-5,12H2,1H3.
What are the key properties of 4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol?
4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol has a molecular weight of 256.26 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol is sourced from PubChem (CID 171881976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).