2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate

C12H17N5O7 — CID 11279344

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCCC(=O)NC(=O)NO
InChIInChI=1S/C12H17N5O7/c1-8-13-7-10(17(22)23)16(8)5-6-24-11(19)4-2-3-9(18)14-12(20)15-21/h7,21H,2-6H2,1H3,(H2,14,15,18,20)
InChIKeyPGZBNXSWITXJKJ-UHFFFAOYSA-N
MW343.30 g/mol
LogP0.03
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate (PubChem CID 11279344) has the molecular formula C12H17N5O7 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate
PubChem CID11279344
Molecular FormulaC12H17N5O7
Molecular Weight343.30 g/mol
Exact Mass343.11
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCCC(=O)NC(=O)NO
InChIInChI=1S/C12H17N5O7/c1-8-13-7-10(17(22)23)16(8)5-6-24-11(19)4-2-3-9(18)14-12(20)15-21/h7,21H,2-6H2,1H3,(H2,14,15,18,20)
InChIKeyPGZBNXSWITXJKJ-UHFFFAOYSA-N
XLogP0.03
TPSA165.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate (CID 11279344) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCCC(=O)NC(=O)NO.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate?
The InChIKey is PGZBNXSWITXJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O7/c1-8-13-7-10(17(22)23)16(8)5-6-24-11(19)4-2-3-9(18)14-12(20)15-21/h7,21H,2-6H2,1H3,(H2,14,15,18,20).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate has a molecular weight of 343.30 g/mol, XLogP of 0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 5-(hydroxycarbamoylamino)-5-oxopentanoate is sourced from PubChem (CID 11279344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).