4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol

C15H20N2O4 — CID 65294274

IUPAC4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol
SMILESCCOC1CC(Nc2ccc(O)cc2[N+](=O)[O-])C12CCC2
InChIInChI=1S/C15H20N2O4/c1-2-21-14-9-13(15(14)6-3-7-15)16-11-5-4-10(18)8-12(11)17(19)20/h4-5,8,13-14,16,18H,2-3,6-7,9H2,1H3
InChIKeyVSRBSMZPOGTVPB-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.06
Rot. Bonds5

About 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol

4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol (PubChem CID 65294274) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol.

Molecular Properties

Compound Name4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol
PubChem CID65294274
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol
SMILESCCOC1CC(Nc2ccc(O)cc2[N+](=O)[O-])C12CCC2
InChIInChI=1S/C15H20N2O4/c1-2-21-14-9-13(15(14)6-3-7-15)16-11-5-4-10(18)8-12(11)17(19)20/h4-5,8,13-14,16,18H,2-3,6-7,9H2,1H3
InChIKeyVSRBSMZPOGTVPB-UHFFFAOYSA-N
XLogP3.06
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxy-2,2-dimethylcyclobutyl)-4-methyl-2-nitroaniline
CID 64851524
(1R,3S)-3-ethoxy-N-(4-nitrophenyl)spiro[3.4]octan-1-amine
CID 97044550
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile
CID 78997053
3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-4-fluorobenzoic acid
CID 65294954
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-2,5-dimethylphenol
CID 106953950
4-bromo-N-(3-ethoxy-2-ethyl-2-methylcyclobutyl)-2-nitroaniline
CID 65168016
3-[(3-ethoxyspiro[3.5]nonan-1-yl)amino]phenol
CID 65167993
3-ethoxy-N-(4-methoxy-2-methylphenyl)spiro[3.3]heptan-1-amine
CID 65294774
N-(2,4-dibromophenyl)-3-ethoxyspiro[3.5]nonan-1-amine
CID 65167719
3-ethoxy-N-(4-fluoro-2-methylphenyl)spiro[3.4]octan-1-amine
CID 64862895
N-(4-chloro-2-methylphenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 64864030
3-ethoxy-N-(2,4,6-trimethylphenyl)spiro[3.3]heptan-1-amine
CID 65294859

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol?
The IUPAC name of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol (CID 65294274) is 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol.
What is the SMILES notation for 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol?
The canonical SMILES for 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol is CCOC1CC(Nc2ccc(O)cc2[N+](=O)[O-])C12CCC2.
What is the InChIKey of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol?
The InChIKey is VSRBSMZPOGTVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-21-14-9-13(15(14)6-3-7-15)16-11-5-4-10(18)8-12(11)17(19)20/h4-5,8,13-14,16,18H,2-3,6-7,9H2,1H3.
What are the key properties of 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol?
4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol has a molecular weight of 292.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-3-nitrophenol is sourced from PubChem (CID 65294274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).