2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol

C13H18N2O4 — CID 116987672

IUPAC2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol
SMILESCNCC1(c2cc(OC)c(O)c([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C13H18N2O4/c1-14-8-13(4-3-5-13)9-6-10(15(17)18)12(16)11(7-9)19-2/h6-7,14,16H,3-5,8H2,1-2H3
InChIKeyZIGBPXOLODPRAB-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.95
Rot. Bonds5

About 2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol

2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol (PubChem CID 116987672) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol.

Molecular Properties

Compound Name2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol
PubChem CID116987672
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol
SMILESCNCC1(c2cc(OC)c(O)c([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C13H18N2O4/c1-14-8-13(4-3-5-13)9-6-10(15(17)18)12(16)11(7-9)19-2/h6-7,14,16H,3-5,8H2,1-2H3
InChIKeyZIGBPXOLODPRAB-UHFFFAOYSA-N
XLogP1.95
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-4-[1-(methylaminomethyl)cyclopropyl]phenol
CID 105425961
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
CID 59129309
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643
2-methoxy-6-nitro-4-(piperidin-3-ylmethyl)phenol
CID 116987625
1-[(4-methoxy-3-nitrobenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81163964
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate;methyl 1-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 159144289
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
4-(3-aminopropyl)-2-methoxy-6-nitrophenol
CID 83477660
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol?
The IUPAC name of 2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol (CID 116987672) is 2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol.
What is the SMILES notation for 2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol?
The canonical SMILES for 2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol is CNCC1(c2cc(OC)c(O)c([N+](=O)[O-])c2)CCC1.
What is the InChIKey of 2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol?
The InChIKey is ZIGBPXOLODPRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-14-8-13(4-3-5-13)9-6-10(15(17)18)12(16)11(7-9)19-2/h6-7,14,16H,3-5,8H2,1-2H3.
What are the key properties of 2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol?
2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol has a molecular weight of 266.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-(methylaminomethyl)cyclobutyl]-6-nitrophenol is sourced from PubChem (CID 116987672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).