6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one

C14H9N3O4 — CID 86293751

IUPAC6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one
SMILESNc1ccc2c(c1)[N+]([O-])=C(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C14H9N3O4/c15-9-3-6-11-12(7-9)16(19)13(14(11)18)8-1-4-10(5-2-8)17(20)21/h1-7H,15H2
InChIKeyMHIXVRHWVPUKBA-UHFFFAOYSA-N
MW283.24 g/mol
LogP2.00
Rot. Bonds2

About 6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one

6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one (PubChem CID 86293751) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one.

Molecular Properties

Compound Name6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one
PubChem CID86293751
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one
SMILESNc1ccc2c(c1)[N+]([O-])=C(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C14H9N3O4/c15-9-3-6-11-12(7-9)16(19)13(14(11)18)8-1-4-10(5-2-8)17(20)21/h1-7H,15H2
InChIKeyMHIXVRHWVPUKBA-UHFFFAOYSA-N
XLogP2.00
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-nitrophenyl)-1-oxidoindol-1-ium-3-one
CID 10015845
6-(4-aminophenyl)-2,3-bis(4-nitrophenyl)aniline
CID 174929403
methanamine;4-nitroaniline
CID 22708932
sodium;hydride;4-nitroaniline
CID 174897540
7,7'-dinitro-9,9'-spirobi[fluorene]-2,2'-diamine
CID 102316953
2-(1-oxido-3-oxoindol-1-ium-2-yl)anthracene-9,10-dione
CID 2749493
4-[4-[1-(2-amino-4-nitrophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-3-nitroaniline
CID 144970218
molecular nitrogen;4-nitroaniline;hydrochloride
CID 175091269
methane;1,3,5-trimethyl-2-(4-nitrophenyl)benzene;4-(2,4,6-trimethylphenyl)aniline;hydrochloride
CID 159571615
1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
CID 174815967
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
2-[3-(6-amino-1-oxido-3-oxoindol-1-ium-2-yl)propyl]isoindole-1,3-dione
CID 118707368

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one?
The IUPAC name of 6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one (CID 86293751) is 6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one.
What is the SMILES notation for 6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one?
The canonical SMILES for 6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one is Nc1ccc2c(c1)[N+]([O-])=C(c1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of 6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one?
The InChIKey is MHIXVRHWVPUKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c15-9-3-6-11-12(7-9)16(19)13(14(11)18)8-1-4-10(5-2-8)17(20)21/h1-7H,15H2.
What are the key properties of 6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one?
6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one has a molecular weight of 283.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-nitrophenyl)-1-oxidoindol-1-ium-3-one is sourced from PubChem (CID 86293751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).