cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone

C17H18N2O3 — CID 101493406

IUPACcyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone
SMILESCN1CC(C(=O)C2C=CC=C2)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H18N2O3/c1-18-10-15(12-6-8-14(9-7-12)19(21)22)16(11-18)17(20)13-4-2-3-5-13/h2-9,13,15-16H,10-11H2,1H3
InChIKeyIMMVWYYKDWOURD-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.55
Rot. Bonds4

About cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone

cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone (PubChem CID 101493406) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Namecyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone
PubChem CID101493406
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namecyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone
SMILESCN1CC(C(=O)C2C=CC=C2)C(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H18N2O3/c1-18-10-15(12-6-8-14(9-7-12)19(21)22)16(11-18)17(20)13-4-2-3-5-13/h2-9,13,15-16H,10-11H2,1H3
InChIKeyIMMVWYYKDWOURD-UHFFFAOYSA-N
XLogP2.55
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone?
The IUPAC name of cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone (CID 101493406) is cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone is CN1CC(C(=O)C2C=CC=C2)C(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone?
The InChIKey is IMMVWYYKDWOURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-18-10-15(12-6-8-14(9-7-12)19(21)22)16(11-18)17(20)13-4-2-3-5-13/h2-9,13,15-16H,10-11H2,1H3.
What are the key properties of cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone?
cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone has a molecular weight of 298.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-dien-1-yl-[1-methyl-4-(4-nitrophenyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 101493406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).