1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile

C19H17N3O4 — CID 2885957

IUPAC1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile
SMILESCOc1ccc(C(=O)N2CCCC2(C#N)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O4/c1-26-17-9-8-14(12-16(17)22(24)25)18(23)21-11-5-10-19(21,13-20)15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyIZZOVCHJKUUPBY-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.26
Rot. Bonds4

About 1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile

1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile (PubChem CID 2885957) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile
PubChem CID2885957
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile
SMILESCOc1ccc(C(=O)N2CCCC2(C#N)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N3O4/c1-26-17-9-8-14(12-16(17)22(24)25)18(23)21-11-5-10-19(21,13-20)15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyIZZOVCHJKUUPBY-UHFFFAOYSA-N
XLogP3.26
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.26
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 1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile?
The IUPAC name of 1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile (CID 2885957) is 1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile is COc1ccc(C(=O)N2CCCC2(C#N)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile?
The InChIKey is IZZOVCHJKUUPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-26-17-9-8-14(12-16(17)22(24)25)18(23)21-11-5-10-19(21,13-20)15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11H2,1H3.
What are the key properties of 1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile?
1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile has a molecular weight of 351.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrobenzoyl)-2-phenylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 2885957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).