2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C19H19N3O4 — CID 18553461

IUPAC2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(N2C(=O)C3CCCN3C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N3O4/c1-26-16-10-8-14(9-11-16)21-18(20-12-2-3-17(20)19(21)23)13-4-6-15(7-5-13)22(24)25/h4-11,17-18H,2-3,12H2,1H3
InChIKeyWLFIMZGFWGJGFJ-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.11
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 18553461) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID18553461
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(N2C(=O)C3CCCN3C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H19N3O4/c1-26-16-10-8-14(9-11-16)21-18(20-12-2-3-17(20)19(21)23)13-4-6-15(7-5-13)22(24)25/h4-11,17-18H,2-3,12H2,1H3
InChIKeyWLFIMZGFWGJGFJ-UHFFFAOYSA-N
XLogP3.11
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 18553461) is 2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is COc1ccc(N2C(=O)C3CCCN3C2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is WLFIMZGFWGJGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-26-16-10-8-14(9-11-16)21-18(20-12-2-3-17(20)19(21)23)13-4-6-15(7-5-13)22(24)25/h4-11,17-18H,2-3,12H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 353.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 18553461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).