1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine

C12H17N3O2 — CID 102492923

IUPAC1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine
SMILESCC1(C)NC(C)(C)c2cc([N+](=O)[O-])c(N)cc21
InChIInChI=1S/C12H17N3O2/c1-11(2)7-5-9(13)10(15(16)17)6-8(7)12(3,4)14-11/h5-6,14H,13H2,1-4H3
InChIKeyWGMQCFABBKJGMT-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.25
Rot. Bonds1

About 1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine

1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine (PubChem CID 102492923) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine
PubChem CID102492923
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine
SMILESCC1(C)NC(C)(C)c2cc([N+](=O)[O-])c(N)cc21
InChIInChI=1S/C12H17N3O2/c1-11(2)7-5-9(13)10(15(16)17)6-8(7)12(3,4)14-11/h5-6,14H,13H2,1-4H3
InChIKeyWGMQCFABBKJGMT-UHFFFAOYSA-N
XLogP2.25
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
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'}

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Related Compounds

5-amino-2,4-dinitrobenzenethiol
CID 88541379
5-amino-1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 23092649
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
(4-amino-3-nitrophenyl)-trimethylazanium chloride
CID 157061200
5-amino-6-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one;5-amino-6-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one
CID 88708920
5-amino-3,3-diethyl-1-methyl-6-nitroindol-2-one
CID 23092659
5-amino-3,3-dimethyl-1-(3-methylbutyl)-6-nitroindol-2-one
CID 23092666
7-nitro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-amine
CID 165113923
2,7-diamino-3,6-dinitrofluoren-9-one
CID 88596221
4-chloro-2-nitroaniline
CID 6979
4-amino-3-nitrobenzenethiol
CID 11423822
5-amino-3,3-dimethyl-6-nitro-1-pent-3-ynylindol-2-one
CID 59301022

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine?
The IUPAC name of 1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine (CID 102492923) is 1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine.
What is the SMILES notation for 1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine?
The canonical SMILES for 1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine is CC1(C)NC(C)(C)c2cc([N+](=O)[O-])c(N)cc21.
What is the InChIKey of 1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine?
The InChIKey is WGMQCFABBKJGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-11(2)7-5-9(13)10(15(16)17)6-8(7)12(3,4)14-11/h5-6,14H,13H2,1-4H3.
What are the key properties of 1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine?
1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine has a molecular weight of 235.29 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-6-nitro-2H-isoindol-5-amine is sourced from PubChem (CID 102492923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).