[3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol

C15H14N2O4 — CID 176902597

IUPAC[3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol
SMILESO=[N+]([O-])c1ccc(N2COc3ccc(CO)cc3C2)cc1
InChIInChI=1S/C15H14N2O4/c18-9-11-1-6-15-12(7-11)8-16(10-21-15)13-2-4-14(5-3-13)17(19)20/h1-7,18H,8-10H2
InChIKeyVZHLZLJWADUBMA-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.44
Rot. Bonds3

About [3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol

[3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol (PubChem CID 176902597) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol.

Molecular Properties

Compound Name[3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol
PubChem CID176902597
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name[3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol
SMILESO=[N+]([O-])c1ccc(N2COc3ccc(CO)cc3C2)cc1
InChIInChI=1S/C15H14N2O4/c18-9-11-1-6-15-12(7-11)8-16(10-21-15)13-2-4-14(5-3-13)17(19)20/h1-7,18H,8-10H2
InChIKeyVZHLZLJWADUBMA-UHFFFAOYSA-N
XLogP2.44
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

3-phenyl-6-propyl-2,4-dihydro-1,3-benzoxazine
CID 144612402
2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol
CID 135193569
(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate
CID 165154148
6-[(3-methylphenyl)methyl]-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 143809181
3-(1,3-benzodioxol-5-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 41388418
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 58526204
6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[3-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
CID 132528503
6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 167110484
3-[6-[[3-(3-hydroxypropyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]propan-1-ol
CID 171403724
[6-methyl-4-(4-nitrophenyl)morpholin-2-yl]methanol
CID 102935166
3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane
CID 142370791

Frequently Asked Questions

What is the IUPAC name of [3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol?
The IUPAC name of [3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol (CID 176902597) is [3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol.
What is the SMILES notation for [3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol?
The canonical SMILES for [3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol is O=[N+]([O-])c1ccc(N2COc3ccc(CO)cc3C2)cc1.
What is the InChIKey of [3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol?
The InChIKey is VZHLZLJWADUBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-9-11-1-6-15-12(7-11)8-16(10-21-15)13-2-4-14(5-3-13)17(19)20/h1-7,18H,8-10H2.
What are the key properties of [3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol?
[3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol has a molecular weight of 286.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]methanol is sourced from PubChem (CID 176902597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).