1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine

C13H17ClN2O3 — CID 64569921

IUPAC1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H17ClN2O3/c1-19-9-11-4-5-15(8-11)7-10-2-3-12(14)13(6-10)16(17)18/h2-3,6,11H,4-5,7-9H2,1H3
InChIKeyUYWWFAWFNYNUJD-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.72
Rot. Bonds5

About 1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine

1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine (PubChem CID 64569921) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
PubChem CID64569921
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H17ClN2O3/c1-19-9-11-4-5-15(8-11)7-10-2-3-12(14)13(6-10)16(17)18/h2-3,6,11H,4-5,7-9H2,1H3
InChIKeyUYWWFAWFNYNUJD-UHFFFAOYSA-N
XLogP2.72
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.72
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-[[4-(methoxymethyl)piperidin-1-yl]methyl]-2-nitroaniline
CID 63971044
2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620358
1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103795236
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
CID 63610531
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
4-[(4-chloro-3-nitrophenyl)methyl]-2-methylmorpholine
CID 43350266
2-chloro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 64569738
[4-[(3-ethylpyrrolidin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 113418785
2-[4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 105346064
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 78943672
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine (CID 64569921) is 1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine is COCC1CCN(Cc2ccc(Cl)c([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine?
The InChIKey is UYWWFAWFNYNUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-19-9-11-4-5-15(8-11)7-10-2-3-12(14)13(6-10)16(17)18/h2-3,6,11H,4-5,7-9H2,1H3.
What are the key properties of 1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine?
1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine has a molecular weight of 284.74 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 64569921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).