1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine

C12H16N2O4 — CID 616606

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
SMILESCOc1cc(N2CCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H16N2O4/c1-17-11-7-9(13-5-3-4-6-13)10(14(15)16)8-12(11)18-2/h7-8H,3-6H2,1-2H3
InChIKeyKQLBSEKXMAMJNT-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.21
Rot. Bonds4

About 1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine

1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine (PubChem CID 616606) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
PubChem CID616606
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
SMILESCOc1cc(N2CCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H16N2O4/c1-17-11-7-9(13-5-3-4-6-13)10(14(15)16)8-12(11)18-2/h7-8H,3-6H2,1-2H3
InChIKeyKQLBSEKXMAMJNT-UHFFFAOYSA-N
XLogP2.21
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine
CID 83007937
1-[1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454460
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
2-methoxy-5-nitro-4-piperidin-1-ylbenzohydrazide
CID 50879598
ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate
CID 50879094
4-methoxy-1-(5-methoxy-4-methyl-2-nitrophenyl)piperidine
CID 122141995
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-3-yl]azepane
CID 133454425
4-(4,5-dimethoxy-2-nitrophenyl)-1-(2-methylpropyl)piperazin-2-one
CID 133498667
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine (CID 616606) is 1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine is COc1cc(N2CCCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine?
The InChIKey is KQLBSEKXMAMJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-11-7-9(13-5-3-4-6-13)10(14(15)16)8-12(11)18-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine?
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine has a molecular weight of 252.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine is sourced from PubChem (CID 616606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).