1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one

C12H19N5O3 — CID 119631629

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)N1CCCC1CN
InChIInChI=1S/C12H19N5O3/c1-9-14-11(17(19)20)8-15(9)6-4-12(18)16-5-2-3-10(16)7-13/h8,10H,2-7,13H2,1H3
InChIKeyRXJRRZCRTBRHRX-UHFFFAOYSA-N
MW281.32 g/mol
LogP0.44
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one (PubChem CID 119631629) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
PubChem CID119631629
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
SMILESCc1nc([N+](=O)[O-])cn1CCC(=O)N1CCCC1CN
InChIInChI=1S/C12H19N5O3/c1-9-14-11(17(19)20)8-15(9)6-4-12(18)16-5-2-3-10(16)7-13/h8,10H,2-7,13H2,1H3
InChIKeyRXJRRZCRTBRHRX-UHFFFAOYSA-N
XLogP0.44
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one
CID 119649287
1-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356355
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 119649810
1-[(2R)-2-ethylpiperidin-1-yl]-2-(2-methyl-4-nitroimidazol-1-yl)ethanone
CID 95161813
1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one;hydrochloride
CID 119488681
ethyl 4-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 23274579
3-(2-methyl-4-nitroimidazol-1-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119577121
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 119572968
2-[cyclopropyl-[3-(2-methyl-4-nitroimidazol-1-yl)propanoyl]amino]propanoic acid
CID 122067132
N-[2-(cycloheptylamino)ethyl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
CID 119619615
N-(1-amino-4-methylpentan-2-yl)-3-(2-methyl-4-nitroimidazol-1-yl)propanamide;hydrochloride
CID 119586069
(2R)-2-[3-(2-methyl-4-nitroimidazol-1-yl)propanoylamino]propanoic acid
CID 119370102

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one (CID 119631629) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one is Cc1nc([N+](=O)[O-])cn1CCC(=O)N1CCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one?
The InChIKey is RXJRRZCRTBRHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-9-14-11(17(19)20)8-15(9)6-4-12(18)16-5-2-3-10(16)7-13/h8,10H,2-7,13H2,1H3.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one has a molecular weight of 281.32 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propan-1-one is sourced from PubChem (CID 119631629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).