2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide

C12H11N3O3 — CID 21161957

IUPAC2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide
SMILESCOc1ccc(C(=O)NC(=O)N2CC2C#N)cc1
InChIInChI=1S/C12H11N3O3/c1-18-10-4-2-8(3-5-10)11(16)14-12(17)15-7-9(15)6-13/h2-5,9H,7H2,1H3,(H,14,16,17)
InChIKeyXSYIWTVFUUACPW-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.75
Rot. Bonds2

About 2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide

2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide (PubChem CID 21161957) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide.

Molecular Properties

Compound Name2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide
PubChem CID21161957
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide
SMILESCOc1ccc(C(=O)NC(=O)N2CC2C#N)cc1
InChIInChI=1S/C12H11N3O3/c1-18-10-4-2-8(3-5-10)11(16)14-12(17)15-7-9(15)6-13/h2-5,9H,7H2,1H3,(H,14,16,17)
InChIKeyXSYIWTVFUUACPW-UHFFFAOYSA-N
XLogP0.75
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(furan-2-carbonyl)aziridine-1-carboxamide
CID 21161921
methyl N-(4-methoxybenzoyl)carbamate
CID 10420604
N-(4-cyanocyclohexyl)-4-methoxybenzamide
CID 115270168
1-(4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79085900
1-(naphthalene-2-carbonyl)aziridine-2-carbonitrile
CID 23461432
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
N-[cyano(cyclopropyl)methyl]-4-methoxybenzamide
CID 63820678
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
N-carbamothioyl-4-methoxybenzamide
CID 14007083
N-(4-methoxybenzoyl)-2-pyridin-3-ylpiperidine-1-carboxamide
CID 23738906
N-(1-cyanoethyl)-4-methoxybenzamide
CID 61119459
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide?
The IUPAC name of 2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide (CID 21161957) is 2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide.
What is the SMILES notation for 2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide?
The canonical SMILES for 2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide is COc1ccc(C(=O)NC(=O)N2CC2C#N)cc1.
What is the InChIKey of 2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide?
The InChIKey is XSYIWTVFUUACPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-18-10-4-2-8(3-5-10)11(16)14-12(17)15-7-9(15)6-13/h2-5,9H,7H2,1H3,(H,14,16,17).
What are the key properties of 2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide?
2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide has a molecular weight of 245.24 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-methoxybenzoyl)aziridine-1-carboxamide is sourced from PubChem (CID 21161957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).