2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one

C18H19N3O3 — CID 3884698

IUPAC2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2C1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3/c1-2-3-12-20-17(13-8-4-5-9-14(13)18(20)22)19-15-10-6-7-11-16(15)21(23)24/h4-11,17,19H,2-3,12H2,1H3
InChIKeyYBSDBWDMWZLDBF-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.96
Rot. Bonds6

About 2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one

2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one (PubChem CID 3884698) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one
PubChem CID3884698
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one
SMILESCCCCN1C(=O)c2ccccc2C1Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O3/c1-2-3-12-20-17(13-8-4-5-9-14(13)18(20)22)19-15-10-6-7-11-16(15)21(23)24/h4-11,17,19H,2-3,12H2,1H3
InChIKeyYBSDBWDMWZLDBF-UHFFFAOYSA-N
XLogP3.96
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-2-(2-nitrophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 9012155
2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one
CID 20866645
1-butyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine
CID 142688924
N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
CID 60503125
(3R)-2-butyl-3-(4-fluorophenyl)sulfanyl-3H-isoindol-1-one
CID 7315996
4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-propan-2-ylbenzamide
CID 42765807
ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate
CID 20866712
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663448
N-cyclopropyl-4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42663465
2-methyl-1-(2-nitroanilino)pentan-2-ol
CID 113234749
2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one
CID 20854820
N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
CID 7230924

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one?
The IUPAC name of 2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one (CID 3884698) is 2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one is CCCCN1C(=O)c2ccccc2C1Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one?
The InChIKey is YBSDBWDMWZLDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-2-3-12-20-17(13-8-4-5-9-14(13)18(20)22)19-15-10-6-7-11-16(15)21(23)24/h4-11,17,19H,2-3,12H2,1H3.
What are the key properties of 2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one?
2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one has a molecular weight of 325.37 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(2-nitroanilino)-3H-isoindol-1-one is sourced from PubChem (CID 3884698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).