2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide

C13H14N4O2 — CID 57255640

IUPAC2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide
SMILESCN(C)c1ccc(C(=O)NC(=O)N2CC2C#N)cc1
InChIInChI=1S/C13H14N4O2/c1-16(2)10-5-3-9(4-6-10)12(18)15-13(19)17-8-11(17)7-14/h3-6,11H,8H2,1-2H3,(H,15,18,19)
InChIKeyXXSRVNLXDDHATL-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.81
Rot. Bonds2

About 2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide

2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide (PubChem CID 57255640) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide
PubChem CID57255640
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide
SMILESCN(C)c1ccc(C(=O)NC(=O)N2CC2C#N)cc1
InChIInChI=1S/C13H14N4O2/c1-16(2)10-5-3-9(4-6-10)12(18)15-13(19)17-8-11(17)7-14/h3-6,11H,8H2,1-2H3,(H,15,18,19)
InChIKeyXXSRVNLXDDHATL-UHFFFAOYSA-N
XLogP0.81
TPSA76.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.81
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

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N-(4-acetylphenyl)-N'-cyclohexylurea
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4-(dimethylamino)-N-[1-(2-oxoazetidin-1-yl)cyclopentyl]benzamide
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4-[(2-cyanoacetyl)amino]-N-[2-(dimethylamino)-2-phenylethyl]benzamide
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N-(3-acetylphenyl)-2-cyanoaziridine-1-carboxamide
CID 9899407
4-[[2-(3-Butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzamide
CID 2496944
4-(cyclopropylcarbamoylamino)-N-(6-oxo-1-propyl-3-pyridinyl)benzamide
CID 47066157
N-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]acetamide
CID 155567204
N-{4-[N-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)carbamoyl]phenyl}propanamide
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CID 10968248
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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide?
The IUPAC name of 2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide (CID 57255640) is 2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide.
What is the SMILES notation for 2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide?
The canonical SMILES for 2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide is CN(C)c1ccc(C(=O)NC(=O)N2CC2C#N)cc1.
What is the InChIKey of 2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide?
The InChIKey is XXSRVNLXDDHATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-16(2)10-5-3-9(4-6-10)12(18)15-13(19)17-8-11(17)7-14/h3-6,11H,8H2,1-2H3,(H,15,18,19).
What are the key properties of 2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide?
2-cyano-N-[4-(dimethylamino)benzoyl]aziridine-1-carboxamide has a molecular weight of 258.28 g/mol, XLogP of 0.81, 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-(dimethylamino)benzoyl]aziridine-1-carboxamide is sourced from PubChem (CID 57255640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).