3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol

C11H16N2O5 — CID 106186479

IUPAC3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
SMILESCOCC(CO)Nc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5/c1-17-7-8(6-14)12-10-5-9(18-2)3-4-11(10)13(15)16/h3-5,8,12,14H,6-7H2,1-2H3
InChIKeyBXLDFOCSGBYAQL-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.02
Rot. Bonds7

About 3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol

3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol (PubChem CID 106186479) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
PubChem CID106186479
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
SMILESCOCC(CO)Nc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O5/c1-17-7-8(6-14)12-10-5-9(18-2)3-4-11(10)13(15)16/h3-5,8,12,14H,6-7H2,1-2H3
InChIKeyBXLDFOCSGBYAQL-UHFFFAOYSA-N
XLogP1.02
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
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

2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
CID 114155543
3-(5-methoxy-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 103820027
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465
2-fluoro-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-4-nitrobenzoic acid
CID 106190201
2-fluoro-4-[(1-hydroxy-3-methoxypropan-2-yl)amino]-5-nitrobenzoic acid
CID 106190163
3-methoxy-2-(4-methyl-3-nitroanilino)propan-1-ol
CID 114155572
1-N',1-N'-diethyl-1-N-(5-methoxy-2-nitrophenyl)ethane-1,1-diamine;hydrochloride
CID 67922707
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline
CID 115469706
4-methoxy-3-(5-methoxy-2-nitrophenyl)butan-1-ol
CID 135375254
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 114156051

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol?
The IUPAC name of 3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol (CID 106186479) is 3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol?
The canonical SMILES for 3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol is COCC(CO)Nc1cc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol?
The InChIKey is BXLDFOCSGBYAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-17-7-8(6-14)12-10-5-9(18-2)3-4-11(10)13(15)16/h3-5,8,12,14H,6-7H2,1-2H3.
What are the key properties of 3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol?
3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol has a molecular weight of 256.26 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 106186479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).