1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine

C14H19ClN2O2 — CID 113418081

IUPAC1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
SMILESCC(C)C1CCN(c2ccc(CCl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19ClN2O2/c1-10(2)12-5-6-16(9-12)13-4-3-11(8-15)7-14(13)17(18)19/h3-4,7,10,12H,5-6,8-9H2,1-2H3
InChIKeyWFQWOIUNRBEJPR-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.82
Rot. Bonds4

About 1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine

1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine (PubChem CID 113418081) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
PubChem CID113418081
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
SMILESCC(C)C1CCN(c2ccc(CCl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19ClN2O2/c1-10(2)12-5-6-16(9-12)13-4-3-11(8-15)7-14(13)17(18)19/h3-4,7,10,12H,5-6,8-9H2,1-2H3
InChIKeyWFQWOIUNRBEJPR-UHFFFAOYSA-N
XLogP3.82
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 102965842
1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
CID 43373094
1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine
CID 62775688
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine
CID 54885733
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
1-[4-(chloromethyl)-2-nitrophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475264
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine?
The IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine (CID 113418081) is 1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine is CC(C)C1CCN(c2ccc(CCl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine?
The InChIKey is WFQWOIUNRBEJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10(2)12-5-6-16(9-12)13-4-3-11(8-15)7-14(13)17(18)19/h3-4,7,10,12H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine?
1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine has a molecular weight of 282.77 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine is sourced from PubChem (CID 113418081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).