1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one

C11H11ClN6O3 — CID 168657576

IUPAC1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cc(Cl)c([N+](=O)[O-])cc2N)C1
InChIInChI=1S/C11H11ClN6O3/c12-7-2-10(8(13)3-9(7)18(20)21)17-5-6(1-11(17)19)4-15-16-14/h2-3,6H,1,4-5,13H2
InChIKeyUIVIHPRDQWWKTI-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.49
Rot. Bonds4

About 1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one

1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one (PubChem CID 168657576) has the molecular formula C11H11ClN6O3 and a molecular weight of 310.70 g/mol. Its IUPAC name is 1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
PubChem CID168657576
Molecular FormulaC11H11ClN6O3
Molecular Weight310.70 g/mol
Exact Mass310.06
IUPAC Name1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
SMILES[N-]=[N+]=NCC1CC(=O)N(c2cc(Cl)c([N+](=O)[O-])cc2N)C1
InChIInChI=1S/C11H11ClN6O3/c12-7-2-10(8(13)3-9(7)18(20)21)17-5-6(1-11(17)19)4-15-16-14/h2-3,6H,1,4-5,13H2
InChIKeyUIVIHPRDQWWKTI-UHFFFAOYSA-N
XLogP2.49
TPSA138.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657979
4-(azidomethyl)-1-(2-chloro-4-nitrophenyl)pyrrolidin-2-one
CID 168657975
4-(azidomethyl)-1-(2,5-dimethyl-4-nitrophenyl)pyrrolidin-2-one
CID 168656910
4-(azidomethyl)-1-(2,4-dimethyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656611
4-(azidomethyl)-1-(2-bromo-4-methyl-5-nitrophenyl)pyrrolidin-2-one
CID 168656632
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-chlorobenzonitrile
CID 168657932
4-(azidomethyl)-1-(3,5-dichloro-2-fluorophenyl)pyrrolidin-2-one
CID 168658269
4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168505337
1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508651
4-(azidomethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168657747
4-(azidomethyl)-1-(2-bromo-3-chlorophenyl)pyrrolidin-2-one
CID 168658393
4-(azidomethyl)-1-(2-cyclopropylphenyl)pyrrolidin-2-one
CID 168658146

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one (CID 168657576) is 1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one is [N-]=[N+]=NCC1CC(=O)N(c2cc(Cl)c([N+](=O)[O-])cc2N)C1.
What is the InChIKey of 1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one?
The InChIKey is UIVIHPRDQWWKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN6O3/c12-7-2-10(8(13)3-9(7)18(20)21)17-5-6(1-11(17)19)4-15-16-14/h2-3,6H,1,4-5,13H2.
What are the key properties of 1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one?
1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one has a molecular weight of 310.70 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-chloro-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168657576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).