2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione

C20H19N3O5 — CID 9281547

IUPAC2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione
SMILESCOc1ccc(CN(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C2CC2)cc1
InChIInChI=1S/C20H19N3O5/c1-28-16-7-2-13(3-8-16)11-21(14-4-5-14)12-22-19(24)17-9-6-15(23(26)27)10-18(17)20(22)25/h2-3,6-10,14H,4-5,11-12H2,1H3
InChIKeyVGMTVLFXYUZMPO-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.82
Rot. Bonds7

About 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione

2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione (PubChem CID 9281547) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione
PubChem CID9281547
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione
SMILESCOc1ccc(CN(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C2CC2)cc1
InChIInChI=1S/C20H19N3O5/c1-28-16-7-2-13(3-8-16)11-21(14-4-5-14)12-22-19(24)17-9-6-15(23(26)27)10-18(17)20(22)25/h2-3,6-10,14H,4-5,11-12H2,1H3
InChIKeyVGMTVLFXYUZMPO-UHFFFAOYSA-N
XLogP2.82
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N-[(5-nitroindazol-1-yl)methyl]cyclopropanamine
CID 31385919
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 41476438
(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9281694
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807
1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione
CID 9281729
2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione
CID 18088542
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9281596
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 37499780
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitroisoindole-1,3-dione
CID 30552344
(5R)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9281583

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione (CID 9281547) is 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione is COc1ccc(CN(CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C2CC2)cc1.
What is the InChIKey of 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione?
The InChIKey is VGMTVLFXYUZMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-28-16-7-2-13(3-8-16)11-21(14-4-5-14)12-22-19(24)17-9-6-15(23(26)27)10-18(17)20(22)25/h2-3,6-10,14H,4-5,11-12H2,1H3.
What are the key properties of 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione?
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione has a molecular weight of 381.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 9281547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).