5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one

C15H17N3O3 — CID 59301022

IUPAC5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one
SMILESCC#CCCN1C(=O)C(C)(C)c2cc(N)c([N+](=O)[O-])cc21
InChIInChI=1S/C15H17N3O3/c1-4-5-6-7-17-12-9-13(18(20)21)11(16)8-10(12)15(2,3)14(17)19/h8-9H,6-7,16H2,1-3H3
InChIKeyJBASDQOLRQNEID-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.21
Rot. Bonds3

About 5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one

5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one (PubChem CID 59301022) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one.

Molecular Properties

Compound Name5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one
PubChem CID59301022
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one
SMILESCC#CCCN1C(=O)C(C)(C)c2cc(N)c([N+](=O)[O-])cc21
InChIInChI=1S/C15H17N3O3/c1-4-5-6-7-17-12-9-13(18(20)21)11(16)8-10(12)15(2,3)14(17)19/h8-9H,6-7,16H2,1-3H3
InChIKeyJBASDQOLRQNEID-UHFFFAOYSA-N
XLogP2.21
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.21
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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Related Compounds

5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 23092649
5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one
CID 23092666
5-amino-1-(4,4-dimethylpent-2-ynyl)-3,3-dimethyl-6-nitroindol-2-one
CID 59300741
5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one
CID 23092659
6-amino-3,3-dimethyl-1-pentyl-5-(propan-2-ylamino)indol-2-one;3,3-dimethyl-6-nitro-1-pentyl-5-(propan-2-ylamino)indol-2-one
CID 69492299
5,6-diamino-1-(2-cyclopropylethyl)-3,3-dimethylindol-2-one
CID 59301010
5,6-diamino-1-(2-cyclopropyloxyethyl)-3,3-dimethylindol-2-one
CID 59300976
1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine
CID 102492923
5-amino-1-methyl-6-nitro-3H-indol-2-one
CID 70420821
1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
1-pent-3-ynylpyrrole-2,5-dione
CID 116644372

Frequently Asked Questions

What is the IUPAC name of 5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one?
The IUPAC name of 5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one (CID 59301022) is 5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one.
What is the SMILES notation for 5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one?
The canonical SMILES for 5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one is CC#CCCN1C(=O)C(C)(C)c2cc(N)c([N+](=O)[O-])cc21.
What is the InChIKey of 5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one?
The InChIKey is JBASDQOLRQNEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-4-5-6-7-17-12-9-13(18(20)21)11(16)8-10(12)15(2,3)14(17)19/h8-9H,6-7,16H2,1-3H3.
What are the key properties of 5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one?
5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one has a molecular weight of 287.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one is sourced from PubChem (CID 59301022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).