1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride

C11H17ClN2O4 — CID 90421396

IUPAC1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride
SMILESCOc1cc(N(C(C)O)C(C)O)ccc1N=O.Cl
InChIInChI=1S/C11H16N2O4.ClH/c1-7(14)13(8(2)15)9-4-5-10(12-16)11(6-9)17-3;/h4-8,14-15H,1-3H3;1H
InChIKeyGNSBPGYCAXJFDO-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.00
Rot. Bonds5

About 1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride

1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride (PubChem CID 90421396) has the molecular formula C11H17ClN2O4 and a molecular weight of 276.72 g/mol. Its IUPAC name is 1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride.

Molecular Properties

Compound Name1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride
PubChem CID90421396
Molecular FormulaC11H17ClN2O4
Molecular Weight276.72 g/mol
Exact Mass276.09
IUPAC Name1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride
SMILESCOc1cc(N(C(C)O)C(C)O)ccc1N=O.Cl
InChIInChI=1S/C11H16N2O4.ClH/c1-7(14)13(8(2)15)9-4-5-10(12-16)11(6-9)17-3;/h4-8,14-15H,1-3H3;1H
InChIKeyGNSBPGYCAXJFDO-UHFFFAOYSA-N
XLogP2.00
TPSA82.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethoxy-2-nitrosophenyl)ethanol
CID 88927442
3-(3-methoxy-4-nitrosophenyl)-3-nitrosopropan-1-ol
CID 144899202
1-(3-methoxy-4-nitrosophenyl)-4-propan-2-ylpiperazine
CID 88972457
CID 89330642
CID 89330642
2-[5-(dimethylamino)-2-nitrosophenoxy]-1-phenylethanone
CID 122385520
2-amino-N-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 83541837
1-(2,5-dimethoxyphenyl)-2-(propan-2-ylamino)propan-1-ol
CID 6080
methyl 5-(hydroxyamino)-1,4-dimethoxy-8-nitrosonaphthalene-2-carboxylate
CID 134612633
2-hydroxy-N-(4-methoxy-3-methylphenyl)-N-methylpropanamide
CID 115140469
N-(3,4-dimethoxyphenyl)-N-methylhydroxylamine
CID 88903555
2-[(2,4-dimethoxyphenyl)diazenyl]propyl formate
CID 89355065
1-[4-(3-chlorobutan-2-ylideneamino)-3-methoxyphenyl]ethanone
CID 123629962

Frequently Asked Questions

What is the IUPAC name of 1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride?
The IUPAC name of 1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride (CID 90421396) is 1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride.
What is the SMILES notation for 1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride?
The canonical SMILES for 1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride is COc1cc(N(C(C)O)C(C)O)ccc1N=O.Cl.
What is the InChIKey of 1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride?
The InChIKey is GNSBPGYCAXJFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4.ClH/c1-7(14)13(8(2)15)9-4-5-10(12-16)11(6-9)17-3;/h4-8,14-15H,1-3H3;1H.
What are the key properties of 1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride?
1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride has a molecular weight of 276.72 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(1-hydroxyethyl)-3-methoxy-4-nitrosoanilino]ethanol;hydrochloride is sourced from PubChem (CID 90421396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).