[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone

C18H17ClN2O3 — CID 60574653

IUPAC[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCC1Cc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O3/c19-17-6-2-1-4-14(17)12-16-5-3-11-20(16)18(22)13-7-9-15(10-8-13)21(23)24/h1-2,4,6-10,16H,3,5,11-12H2
InChIKeyQMJQJQYWLOOFFM-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.10
Rot. Bonds4

About [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone

[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 60574653) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID60574653
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCC1Cc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O3/c19-17-6-2-1-4-14(17)12-16-5-3-11-20(16)18(22)13-7-9-15(10-8-13)21(23)24/h1-2,4,6-10,16H,3,5,11-12H2
InChIKeyQMJQJQYWLOOFFM-UHFFFAOYSA-N
XLogP4.10
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 60574602
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
5-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione
CID 60574866
2-[3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 119182379
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
CID 119632608
4-amino-1-[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]butan-1-one
CID 124699273
5-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-N-methylbenzenesulfonamide
CID 60574977
3-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95976883
(4-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
3-[2-[(2-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-one
CID 60574820
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
CID 94813125

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone (CID 60574653) is [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC1Cc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is QMJQJQYWLOOFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-17-6-2-1-4-14(17)12-16-5-3-11-20(16)18(22)13-7-9-15(10-8-13)21(23)24/h1-2,4,6-10,16H,3,5,11-12H2.
What are the key properties of [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone?
[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 344.80 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 60574653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).