(2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide

C9H9ClN2O — CID 13182008

IUPAC(2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide
SMILESNC(=O)[C@@H]1N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN2O/c10-6-3-1-5(2-4-6)7-8(12-7)9(11)13/h1-4,7-8,12H,(H2,11,13)/t7-,8-/m1/s1
InChIKeyGQKJPJGJYLDAPY-HTQZYQBOSA-N
MW196.64 g/mol
LogP0.84
Rot. Bonds2

About (2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide

(2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide (PubChem CID 13182008) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is (2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide
PubChem CID13182008
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name(2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide
SMILESNC(=O)[C@@H]1N[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClN2O/c10-6-3-1-5(2-4-6)7-8(12-7)9(11)13/h1-4,7-8,12H,(H2,11,13)/t7-,8-/m1/s1
InChIKeyGQKJPJGJYLDAPY-HTQZYQBOSA-N
XLogP0.84
TPSA65.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide?
The IUPAC name of (2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide (CID 13182008) is (2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide.
What is the SMILES notation for (2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide?
The canonical SMILES for (2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide is NC(=O)[C@@H]1N[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide?
The InChIKey is GQKJPJGJYLDAPY-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H9ClN2O/c10-6-3-1-5(2-4-6)7-8(12-7)9(11)13/h1-4,7-8,12H,(H2,11,13)/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide?
(2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide has a molecular weight of 196.64 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(4-chlorophenyl)aziridine-2-carboxamide is sourced from PubChem (CID 13182008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).