4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one

C12H12ClN5O — CID 168509434

IUPAC4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cccc(-n2cnnn2)c1
InChIInChI=1S/C12H12ClN5O/c13-6-9-4-12(19)17(7-9)10-2-1-3-11(5-10)18-8-14-15-16-18/h1-3,5,8-9H,4,6-7H2
InChIKeyMKBVDBGABQBAOK-UHFFFAOYSA-N
MW277.71 g/mol
LogP1.25
Rot. Bonds3

About 4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one

4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one (PubChem CID 168509434) has the molecular formula C12H12ClN5O and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one
PubChem CID168509434
Molecular FormulaC12H12ClN5O
Molecular Weight277.71 g/mol
Exact Mass277.07
IUPAC Name4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cccc(-n2cnnn2)c1
InChIInChI=1S/C12H12ClN5O/c13-6-9-4-12(19)17(7-9)10-2-1-3-11(5-10)18-8-14-15-16-18/h1-3,5,8-9H,4,6-7H2
InChIKeyMKBVDBGABQBAOK-UHFFFAOYSA-N
XLogP1.25
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 168509492
4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168509498
4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 168507625
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168506924
4-(chloromethyl)-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-2-one
CID 168508058
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
4-(sulfanylmethyl)-1-[2-(tetrazol-1-yl)phenyl]pyrrolidin-2-one
CID 168671745
4-(aminomethyl)-1-(3-pyrazol-1-ylphenyl)pyrrolidin-2-one
CID 168661209
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylpropanamide
CID 168506970
4-(chloromethyl)-1-(4-phenyldiazenylphenyl)pyrrolidin-2-one
CID 168508906
1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508876

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one (CID 168509434) is 4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one is O=C1CC(CCl)CN1c1cccc(-n2cnnn2)c1.
What is the InChIKey of 4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one?
The InChIKey is MKBVDBGABQBAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O/c13-6-9-4-12(19)17(7-9)10-2-1-3-11(5-10)18-8-14-15-16-18/h1-3,5,8-9H,4,6-7H2.
What are the key properties of 4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one has a molecular weight of 277.71 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168509434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).