2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline

C21H21N3O3 — CID 70346214

IUPAC2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline
SMILESCOc1c(C2CCCN2c2cc(C)c3ccccc3n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O3/c1-14-13-20(22-17-9-4-3-7-15(14)17)23-12-6-11-18(23)16-8-5-10-19(24(25)26)21(16)27-2/h3-5,7-10,13,18H,6,11-12H2,1-2H3
InChIKeyBSLOILSGKUNUGI-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.80
Rot. Bonds4

About 2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline

2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline (PubChem CID 70346214) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline.

Molecular Properties

Compound Name2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline
PubChem CID70346214
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline
SMILESCOc1c(C2CCCN2c2cc(C)c3ccccc3n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O3/c1-14-13-20(22-17-9-4-3-7-15(14)17)23-12-6-11-18(23)16-8-5-10-19(24(25)26)21(16)27-2/h3-5,7-10,13,18H,6,11-12H2,1-2H3
InChIKeyBSLOILSGKUNUGI-UHFFFAOYSA-N
XLogP4.80
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.80
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-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline?
The IUPAC name of 2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline (CID 70346214) is 2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline.
What is the SMILES notation for 2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline?
The canonical SMILES for 2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline is COc1c(C2CCCN2c2cc(C)c3ccccc3n2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline?
The InChIKey is BSLOILSGKUNUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-13-20(22-17-9-4-3-7-15(14)17)23-12-6-11-18(23)16-8-5-10-19(24(25)26)21(16)27-2/h3-5,7-10,13,18H,6,11-12H2,1-2H3.
What are the key properties of 2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline?
2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline has a molecular weight of 363.42 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxy-3-nitrophenyl)pyrrolidin-1-yl]-4-methylquinoline is sourced from PubChem (CID 70346214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).