5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one

C17H21N3O3 — CID 59300741

IUPAC5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one
SMILESCC(C)(C)C#CCN1C(=O)C(C)(C)c2cc(N)c([N+](=O)[O-])cc21
InChIInChI=1S/C17H21N3O3/c1-16(2,3)7-6-8-19-13-10-14(20(22)23)12(18)9-11(13)17(4,5)15(19)21/h9-10H,8,18H2,1-5H3
InChIKeyCBMYUOWGZKGZLJ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.85
Rot. Bonds2

About 5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one

5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one (PubChem CID 59300741) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one.

Molecular Properties

Compound Name5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one
PubChem CID59300741
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one
SMILESCC(C)(C)C#CCN1C(=O)C(C)(C)c2cc(N)c([N+](=O)[O-])cc21
InChIInChI=1S/C17H21N3O3/c1-16(2,3)7-6-8-19-13-10-14(20(22)23)12(18)9-11(13)17(4,5)15(19)21/h9-10H,8,18H2,1-5H3
InChIKeyCBMYUOWGZKGZLJ-UHFFFAOYSA-N
XLogP2.85
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one?
The IUPAC name of 5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one (CID 59300741) is 5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one.
What is the SMILES notation for 5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one?
The canonical SMILES for 5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one is CC(C)(C)C#CCN1C(=O)C(C)(C)c2cc(N)c([N+](=O)[O-])cc21.
What is the InChIKey of 5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one?
The InChIKey is CBMYUOWGZKGZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-16(2,3)7-6-8-19-13-10-14(20(22)23)12(18)9-11(13)17(4,5)15(19)21/h9-10H,8,18H2,1-5H3.
What are the key properties of 5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one?
5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one has a molecular weight of 315.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one is sourced from PubChem (CID 59300741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).