2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H27N3O4 — CID 12005249

IUPAC2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(NC4CCCCC4)c([N+](=O)[O-])c3)C(=O)C2C1
InChIInChI=1S/C21H27N3O4/c1-13-7-9-16-17(11-13)21(26)23(20(16)25)15-8-10-18(19(12-15)24(27)28)22-14-5-3-2-4-6-14/h8,10,12-14,16-17,22H,2-7,9,11H2,1H3
InChIKeyLATQFWPCIRVICJ-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.26
Rot. Bonds4

About 2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 12005249) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID12005249
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(c3ccc(NC4CCCCC4)c([N+](=O)[O-])c3)C(=O)C2C1
InChIInChI=1S/C21H27N3O4/c1-13-7-9-16-17(11-13)21(26)23(20(16)25)15-8-10-18(19(12-15)24(27)28)22-14-5-3-2-4-6-14/h8,10,12-14,16-17,22H,2-7,9,11H2,1H3
InChIKeyLATQFWPCIRVICJ-UHFFFAOYSA-N
XLogP4.26
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 12005249) is 2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(c3ccc(NC4CCCCC4)c([N+](=O)[O-])c3)C(=O)C2C1.
What is the InChIKey of 2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LATQFWPCIRVICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13-7-9-16-17(11-13)21(26)23(20(16)25)15-8-10-18(19(12-15)24(27)28)22-14-5-3-2-4-6-14/h8,10,12-14,16-17,22H,2-7,9,11H2,1H3.
What are the key properties of 2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 385.46 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 12005249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).