1-methyl-5-nitro-3-phenylindazole

C28H22N6O4 — CID 139048773

IUPAC1-methyl-5-nitro-3-phenylindazole
SMILESCn1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.Cn1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/2C14H11N3O2/c2*1-16-13-8-7-11(17(18)19)9-12(13)14(15-16)10-5-3-2-4-6-10/h2*2-9H,1H3
InChIKeyJSVGYGYBGLXORA-UHFFFAOYSA-N
MW506.52 g/mol
LogP6.30
Rot. Bonds4

About 1-methyl-5-nitro-3-phenylindazole

1-methyl-5-nitro-3-phenylindazole (PubChem CID 139048773) has the molecular formula C28H22N6O4 and a molecular weight of 506.52 g/mol. Its IUPAC name is 1-methyl-5-nitro-3-phenylindazole.

Molecular Properties

Compound Name1-methyl-5-nitro-3-phenylindazole
PubChem CID139048773
Molecular FormulaC28H22N6O4
Molecular Weight506.52 g/mol
Exact Mass506.17
IUPAC Name1-methyl-5-nitro-3-phenylindazole
SMILESCn1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.Cn1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/2C14H11N3O2/c2*1-16-13-8-7-11(17(18)19)9-12(13)14(15-16)10-5-3-2-4-6-10/h2*2-9H,1H3
InChIKeyJSVGYGYBGLXORA-UHFFFAOYSA-N
XLogP6.30
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methyl-5-nitro-3-phenyl-1H-indazole
CID 2986335
2-benzyl-5-nitro-2H-indazole
CID 4653102
7-Nitro-4-p-tolyl-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 24982192
7-Nitro-4-p-tolyl-1,2-dihydro-3,9,9a-triaza-fluorene
CID 24979723
3-iodo-1-methyl-5-nitro-1H-indazole
CID 56773842
5-Nitro-1-[2-[2-(5-nitroindazol-1-yl)ethyldiselanyl]ethyl]indazole
CID 172447284
1,3-Dimethyl-5-nitro-1h-indazole
CID 290934
1-[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-nitroindazole
CID 90666248
1-Benzyl-5-nitro-1H-indazole
CID 21952082
CID 139053303
CID 139053303
4-(Benzotriazol-1-ylmethyl)-2-methyl-5-nitro-benzotriazole
CID 389381
1-Methyl-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazolo[1,5-a]indol-1-ium
CID 392761

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitro-3-phenylindazole?
The IUPAC name of 1-methyl-5-nitro-3-phenylindazole (CID 139048773) is 1-methyl-5-nitro-3-phenylindazole.
What is the SMILES notation for 1-methyl-5-nitro-3-phenylindazole?
The canonical SMILES for 1-methyl-5-nitro-3-phenylindazole is Cn1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.Cn1nc(-c2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methyl-5-nitro-3-phenylindazole?
The InChIKey is JSVGYGYBGLXORA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11N3O2/c2*1-16-13-8-7-11(17(18)19)9-12(13)14(15-16)10-5-3-2-4-6-10/h2*2-9H,1H3.
What are the key properties of 1-methyl-5-nitro-3-phenylindazole?
1-methyl-5-nitro-3-phenylindazole has a molecular weight of 506.52 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitro-3-phenylindazole is sourced from PubChem (CID 139048773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).