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

C18H23N3O4 — CID 4277970

IUPAC2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4/c1-3-19(4-2)15-10-9-12(11-16(15)21(24)25)20-17(22)13-7-5-6-8-14(13)18(20)23/h9-11,13-14H,3-8H2,1-2H3
InChIKeyPABFBAFIRFRWJB-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.12
Rot. Bonds5

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

2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 4277970) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID4277970
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O4/c1-3-19(4-2)15-10-9-12(11-16(15)21(24)25)20-17(22)13-7-5-6-8-14(13)18(20)23/h9-11,13-14H,3-8H2,1-2H3
InChIKeyPABFBAFIRFRWJB-UHFFFAOYSA-N
XLogP3.12
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 4277970) is 2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCN(CC)c1ccc(N2C(=O)C3CCCCC3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is PABFBAFIRFRWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-3-19(4-2)15-10-9-12(11-16(15)21(24)25)20-17(22)13-7-5-6-8-14(13)18(20)23/h9-11,13-14H,3-8H2,1-2H3.
What are the key properties of 2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 345.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 4277970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).