(2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol

C17H18N2O5 — CID 95147970

IUPAC(2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@H](O)CN2CCOc3ccccc32)c1
InChIInChI=1S/C17H18N2O5/c20-14(12-24-15-5-3-4-13(10-15)19(21)22)11-18-8-9-23-17-7-2-1-6-16(17)18/h1-7,10,14,20H,8-9,11-12H2/t14-/m1/s1
InChIKeyBPIAFRRDGNEVKG-CQSZACIVSA-N
MW330.34 g/mol
LogP2.23
Rot. Bonds6

About (2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol

(2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 95147970) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol
PubChem CID95147970
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name(2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OC[C@H](O)CN2CCOc3ccccc32)c1
InChIInChI=1S/C17H18N2O5/c20-14(12-24-15-5-3-4-13(10-15)19(21)22)11-18-8-9-23-17-7-2-1-6-16(17)18/h1-7,10,14,20H,8-9,11-12H2/t14-/m1/s1
InChIKeyBPIAFRRDGNEVKG-CQSZACIVSA-N
XLogP2.23
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
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

(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
3'-[2-hydroxy-3-(3-nitrophenoxy)propyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 46797711
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 78793479
1-(2,2-dimethylpyrrolidin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 110931843
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110898516
(2S)-1-(3-nitrophenoxy)-3-pyrazol-1-ylpropan-2-ol
CID 97327143
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3763167
(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 7998318
(2S)-1-(4-isoquinolin-4-ylpiperazin-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 100683014
(2S)-1-[2-hydroxyethyl(2-morpholin-4-ylethyl)amino]-3-(3-nitrophenoxy)propan-2-ol
CID 95789244
4-(3-nitrophenyl)-2,3-dihydro-1,4-benzoxazine
CID 59199731

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol (CID 95147970) is (2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(OC[C@H](O)CN2CCOc3ccccc32)c1.
What is the InChIKey of (2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is BPIAFRRDGNEVKG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O5/c20-14(12-24-15-5-3-4-13(10-15)19(21)22)11-18-8-9-23-17-7-2-1-6-16(17)18/h1-7,10,14,20H,8-9,11-12H2/t14-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol?
(2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 330.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 95147970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).