[(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol

C16H17N3O4 — CID 23393306

IUPAC[(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol
SMILESO=[N+]([O-])c1c(Oc2ccccc2)nc2c(c1NCO)CCCC2
InChIInChI=1S/C16H17N3O4/c20-10-17-14-12-8-4-5-9-13(12)18-16(15(14)19(21)22)23-11-6-2-1-3-7-11/h1-3,6-7,20H,4-5,8-10H2,(H,17,18)
InChIKeyJUWOEGPNEOWJJM-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.02
Rot. Bonds5

About [(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol

[(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol (PubChem CID 23393306) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is [(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol.

Molecular Properties

Compound Name[(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol
PubChem CID23393306
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name[(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol
SMILESO=[N+]([O-])c1c(Oc2ccccc2)nc2c(c1NCO)CCCC2
InChIInChI=1S/C16H17N3O4/c20-10-17-14-12-8-4-5-9-13(12)18-16(15(14)19(21)22)23-11-6-2-1-3-7-11/h1-3,6-7,20H,4-5,8-10H2,(H,17,18)
InChIKeyJUWOEGPNEOWJJM-UHFFFAOYSA-N
XLogP3.02
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol?
The IUPAC name of [(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol (CID 23393306) is [(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol.
What is the SMILES notation for [(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol?
The canonical SMILES for [(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol is O=[N+]([O-])c1c(Oc2ccccc2)nc2c(c1NCO)CCCC2.
What is the InChIKey of [(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol?
The InChIKey is JUWOEGPNEOWJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-10-17-14-12-8-4-5-9-13(12)18-16(15(14)19(21)22)23-11-6-2-1-3-7-11/h1-3,6-7,20H,4-5,8-10H2,(H,17,18).
What are the key properties of [(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol?
[(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol has a molecular weight of 315.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-nitro-2-phenoxy-5,6,7,8-tetrahydroquinolin-4-yl)amino]methanol is sourced from PubChem (CID 23393306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).