4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid

C10H14N4O5 — CID 10015946

IUPAC4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=O)CCC(=O)O
InChIInChI=1S/C10H14N4O5/c1-7-12-6-9(14(18)19)13(7)5-4-11-8(15)2-3-10(16)17/h6H,2-5H2,1H3,(H,11,15)(H,16,17)
InChIKeyDPLKYOOXXXFLOZ-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.08
Rot. Bonds7

About 4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid

4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 10015946) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid
PubChem CID10015946
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=O)CCC(=O)O
InChIInChI=1S/C10H14N4O5/c1-7-12-6-9(14(18)19)13(7)5-4-11-8(15)2-3-10(16)17/h6H,2-5H2,1H3,(H,11,15)(H,16,17)
InChIKeyDPLKYOOXXXFLOZ-UHFFFAOYSA-N
XLogP0.08
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.08
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid (CID 10015946) is 4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid is Cc1ncc([N+](=O)[O-])n1CCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is DPLKYOOXXXFLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-7-12-6-9(14(18)19)13(7)5-4-11-8(15)2-3-10(16)17/h6H,2-5H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid?
4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 270.25 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 10015946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).