2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile

C12H10ClN5O — CID 168657932

IUPAC2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H10ClN5O/c13-10-1-2-11(9(4-10)5-14)18-7-8(3-12(18)19)6-16-17-15/h1-2,4,8H,3,6-7H2
InChIKeyMHVFUZSYKNUQKU-UHFFFAOYSA-N
MW275.70 g/mol
LogP2.87
Rot. Bonds3

About 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile

2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile (PubChem CID 168657932) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile
PubChem CID168657932
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1N1CC(CN=[N+]=[N-])CC1=O
InChIInChI=1S/C12H10ClN5O/c13-10-1-2-11(9(4-10)5-14)18-7-8(3-12(18)19)6-16-17-15/h1-2,4,8H,3,6-7H2
InChIKeyMHVFUZSYKNUQKU-UHFFFAOYSA-N
XLogP2.87
TPSA92.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chloro-2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674147
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168656424
4-(azidomethyl)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-one
CID 168657975
5-chloro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzonitrile
CID 168703507
5-chloro-2-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502365
4-(azidomethyl)-1-(3,5-dichloro-2-fluorophenyl)pyrrolidin-2-one
CID 168658269
1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657979
1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657576
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
6-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pyridine-2-carbonitrile
CID 168658371
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
4-(azidomethyl)-1-(2-bromo-3-chlorophenyl)pyrrolidin-2-one
CID 168658393

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile?
The IUPAC name of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile (CID 168657932) is 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile.
What is the SMILES notation for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile?
The canonical SMILES for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1N1CC(CN=[N+]=[N-])CC1=O.
What is the InChIKey of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile?
The InChIKey is MHVFUZSYKNUQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c13-10-1-2-11(9(4-10)5-14)18-7-8(3-12(18)19)6-16-17-15/h1-2,4,8H,3,6-7H2.
What are the key properties of 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile?
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile has a molecular weight of 275.70 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile is sourced from PubChem (CID 168657932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).