2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one

C20H28N2O5 — CID 169432373

IUPAC2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one
SMILESCCCCCCCCOCC(C)(C)c1nc2ccc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C20H28N2O5/c1-4-5-6-7-8-9-12-26-14-20(2,3)19-21-17-11-10-15(22(24)25)13-16(17)18(23)27-19/h10-11,13H,4-9,12,14H2,1-3H3
InChIKeyYVTWMNPZZASQBI-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.75
Rot. Bonds11

About 2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one

2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one (PubChem CID 169432373) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one
PubChem CID169432373
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one
SMILESCCCCCCCCOCC(C)(C)c1nc2ccc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C20H28N2O5/c1-4-5-6-7-8-9-12-26-14-20(2,3)19-21-17-11-10-15(22(24)25)13-16(17)18(23)27-19/h10-11,13H,4-9,12,14H2,1-3H3
InChIKeyYVTWMNPZZASQBI-UHFFFAOYSA-N
XLogP4.75
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(3-nitrophenyl)-4H-3,1-benzoxazin-4-one
CID 294660
Dimethyl nitroterephthalate
CID 21364
2-(2-Nitrophenyl)-3,1-benzoxazin-4-one
CID 347675
Ethyl 3-nitrobenzoate
CID 69261
2-Methyl-6-nitrobenzoic anhydride
CID 10472648
Ethyl 2-nitrobenzoate
CID 69123
Butyl 3-nitrobenzoate
CID 235652
2-(4-Methyl-3-nitrophenyl)-4H-3,1-benzoxazin-4-one
CID 739624
Methyl 2-amino-5-nitrobenzoate
CID 2777346
2-(2-methyl-3-nitrophenyl)-4H-3,1-benzoxazin-4-one
CID 752376
1,2-Benzenedicarboxylic acid, 3-nitro-, 1,2-dimethyl ester
CID 249912
Methyl 5-(dimethylamino)-2-nitrobenzoate
CID 23144852

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one?
The IUPAC name of 2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one (CID 169432373) is 2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one?
The canonical SMILES for 2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one is CCCCCCCCOCC(C)(C)c1nc2ccc([N+](=O)[O-])cc2c(=O)o1.
What is the InChIKey of 2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one?
The InChIKey is YVTWMNPZZASQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-4-5-6-7-8-9-12-26-14-20(2,3)19-21-17-11-10-15(22(24)25)13-16(17)18(23)27-19/h10-11,13H,4-9,12,14H2,1-3H3.
What are the key properties of 2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one?
2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one has a molecular weight of 376.45 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-octoxypropan-2-yl)-6-nitro-3,1-benzoxazin-4-one is sourced from PubChem (CID 169432373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).