(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

C17H15ClN2O3 — CID 2898402

IUPAC(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O3/c18-14-6-3-12(4-7-14)17(21)13-5-8-15(16(11-13)20(22)23)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2
InChIKeyYYKIJVQOIOIHNX-UHFFFAOYSA-N
MW330.77 g/mol
LogP4.08
Rot. Bonds4

About (4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone

(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (PubChem CID 2898402) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is (4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
PubChem CID2898402
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O3/c18-14-6-3-12(4-7-14)17(21)13-5-8-15(16(11-13)20(22)23)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2
InChIKeyYYKIJVQOIOIHNX-UHFFFAOYSA-N
XLogP4.08
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.08
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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Related Compounds

[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
[4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone
CID 4969065
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17314208
[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
CID 4007919
4-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-3-nitrobenzamide
CID 7914727
N-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 60597261
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 4211890

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of (4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone (CID 2898402) is (4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for (4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is O=C(c1ccc(Cl)cc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is YYKIJVQOIOIHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c18-14-6-3-12(4-7-14)17(21)13-5-8-15(16(11-13)20(22)23)19-9-1-2-10-19/h3-8,11H,1-2,9-10H2.
What are the key properties of (4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone?
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 330.77 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 2898402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).