1-methoxy-4,6-dinitro-3-phenylindole

C15H11N3O5 — CID 101390993

IUPAC1-methoxy-4,6-dinitro-3-phenylindole
SMILESCOn1cc(-c2ccccc2)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIInChI=1S/C15H11N3O5/c1-23-16-9-12(10-5-3-2-4-6-10)15-13(16)7-11(17(19)20)8-14(15)18(21)22/h2-9H,1H3
InChIKeyJUZSIWLWJGBSRE-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.18
Rot. Bonds4

About 1-methoxy-4,6-dinitro-3-phenylindole

1-methoxy-4,6-dinitro-3-phenylindole (PubChem CID 101390993) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 1-methoxy-4,6-dinitro-3-phenylindole.

Molecular Properties

Compound Name1-methoxy-4,6-dinitro-3-phenylindole
PubChem CID101390993
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name1-methoxy-4,6-dinitro-3-phenylindole
SMILESCOn1cc(-c2ccccc2)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc21
InChIInChI=1S/C15H11N3O5/c1-23-16-9-12(10-5-3-2-4-6-10)15-13(16)7-11(17(19)20)8-14(15)18(21)22/h2-9H,1H3
InChIKeyJUZSIWLWJGBSRE-UHFFFAOYSA-N
XLogP3.18
TPSA100.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
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

1-benzyl-N,N-dimethyl-6-nitro-4-phenylbenzimidazol-2-amine
CID 156539033
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
4-methoxy-1,3-dimethyl-6-nitro-2-phenylindole
CID 54770698
methyl 1-(4-methylphenyl)-4,6-dinitroindazole-3-carboxylate
CID 10893635
1-methyl-5-phenylpyrazole;2,4,6-trinitrophenol
CID 2755769
1-(2-nitro-4-phenylphenyl)-4-phenylnaphthalene
CID 90215701
3,5-dinitro-2-phenylpyridine
CID 14948543
2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde
CID 160754801
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
2-(2,4-dinitro-6-phenylanilino)ethanol
CID 156539237
2-methoxy-5-nitro-4-phenylphenol
CID 134907742
2-fluoro-5-methoxy-1-nitro-3-phenylbenzene
CID 91554743

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4,6-dinitro-3-phenylindole?
The IUPAC name of 1-methoxy-4,6-dinitro-3-phenylindole (CID 101390993) is 1-methoxy-4,6-dinitro-3-phenylindole.
What is the SMILES notation for 1-methoxy-4,6-dinitro-3-phenylindole?
The canonical SMILES for 1-methoxy-4,6-dinitro-3-phenylindole is COn1cc(-c2ccccc2)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc21.
What is the InChIKey of 1-methoxy-4,6-dinitro-3-phenylindole?
The InChIKey is JUZSIWLWJGBSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c1-23-16-9-12(10-5-3-2-4-6-10)15-13(16)7-11(17(19)20)8-14(15)18(21)22/h2-9H,1H3.
What are the key properties of 1-methoxy-4,6-dinitro-3-phenylindole?
1-methoxy-4,6-dinitro-3-phenylindole has a molecular weight of 313.27 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4,6-dinitro-3-phenylindole is sourced from PubChem (CID 101390993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).