3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium

C16H15N2O4+ — CID 20783409

IUPAC3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium
SMILESCOc1ccc([N+]2=Cc3cc([N+](=O)[O-])cc(C)c3OC2)cc1
InChIInChI=1S/C16H15N2O4/c1-11-7-14(18(19)20)8-12-9-17(10-22-16(11)12)13-3-5-15(21-2)6-4-13/h3-9H,10H2,1-2H3/q+1
InChIKeyKFZFKNMJKPNZGR-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.02
Rot. Bonds3

About 3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium

3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium (PubChem CID 20783409) has the molecular formula C16H15N2O4+ and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium
PubChem CID20783409
Molecular FormulaC16H15N2O4+
Molecular Weight299.31 g/mol
Exact Mass299.10
IUPAC Name3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium
SMILESCOc1ccc([N+]2=Cc3cc([N+](=O)[O-])cc(C)c3OC2)cc1
InChIInChI=1S/C16H15N2O4/c1-11-7-14(18(19)20)8-12-9-17(10-22-16(11)12)13-3-5-15(21-2)6-4-13/h3-9H,10H2,1-2H3/q+1
InChIKeyKFZFKNMJKPNZGR-UHFFFAOYSA-N
XLogP3.02
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile
CID 59942419
3,8-dimethyl-6-nitro-2H-1,3-benzoxazin-3-ium;3,6-dimethyl-8-(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;6-isocyano-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;6-methoxy-3,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-methylbutan-2-yl)-2H-1,3-benzoxazin-3-ium;3-methyl-6,8-bis(2-phenylpropan-2-yl)-2H-1,3-benzoxazin-3-ium;bis(3,6,8-trimethyl-2H-1,3-benzoxazin-3-ium)
CID 158704776
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
1-(4-methoxyphenyl)-N-[3-[(4-methoxyphenyl)methylideneamino]-2-methyl-5-nitrophenyl]methanimine
CID 56694143
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
2,6-dimethyl-4-nitrophenolate
CID 6993803
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 125478687
1-(4-methoxyphenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 17494381
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
(4-methoxyphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 15151138

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium (CID 20783409) is 3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium is COc1ccc([N+]2=Cc3cc([N+](=O)[O-])cc(C)c3OC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium?
The InChIKey is KFZFKNMJKPNZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2O4/c1-11-7-14(18(19)20)8-12-9-17(10-22-16(11)12)13-3-5-15(21-2)6-4-13/h3-9H,10H2,1-2H3/q+1.
What are the key properties of 3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium?
3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium has a molecular weight of 299.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8-methyl-6-nitro-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 20783409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).