N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide

C11H16N4O3 — CID 58672080

IUPACN-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide
SMILESCC(C)=C(C)CNC(=O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-8(2)9(3)6-13-10(16)7-14-5-4-12-11(14)15(17)18/h4-5H,6-7H2,1-3H3,(H,13,16)
InChIKeyOHSGJUVXOYVTHL-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.26
Rot. Bonds5

About N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide

N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide (PubChem CID 58672080) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide
PubChem CID58672080
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC NameN-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide
SMILESCC(C)=C(C)CNC(=O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-8(2)9(3)6-13-10(16)7-14-5-4-12-11(14)15(17)18/h4-5H,6-7H2,1-3H3,(H,13,16)
InChIKeyOHSGJUVXOYVTHL-UHFFFAOYSA-N
XLogP1.26
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-2,3-difluorobut-2-enyl]-2-(2-nitroimidazol-1-yl)acetamide
CID 148887354
N-methyl-2-(2-nitroimidazol-1-yl)acetamide
CID 20667794
potassium N-hydroxy-2-(2-nitroimidazol-1-yl)acetamide
CID 23675502
2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide
CID 112500504
N-[2-[acetyl(2-sulfanylethylsulfanyl)amino]ethyl]-2-(2-nitroimidazol-1-yl)acetamide
CID 19593916
1-ethyl-2-nitroimidazole
CID 19802537
methyl 3-(2-nitroimidazol-1-yl)propanoate
CID 15749951
2-(2-nitroimidazol-1-yl)ethanimidamide
CID 121403945
3-[[2-ethyl-2-[[(2-methyl-3-oxobutan-2-yl)amino]methyl]butyl]amino]-3-methyl-1-(2-nitroimidazol-1-yl)butan-2-one
CID 22287773
1-(2-nitroimidazol-1-yl)-3-piperidin-1-ylpropan-2-one
CID 22904731
2-[4,7-bis(carboxymethyl)-10-[2-[6-(2-nitroimidazol-1-yl)hexylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134545200
(2,5-dihydroxypyrrol-1-yl) 2-(2-nitroimidazol-1-yl)acetate
CID 91000221

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide (CID 58672080) is N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide is CC(C)=C(C)CNC(=O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide?
The InChIKey is OHSGJUVXOYVTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8(2)9(3)6-13-10(16)7-14-5-4-12-11(14)15(17)18/h4-5H,6-7H2,1-3H3,(H,13,16).
What are the key properties of N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide?
N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide has a molecular weight of 252.27 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylbut-2-enyl)-2-(2-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 58672080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).