2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid

C9H10N4O4 — CID 79273559

IUPAC2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H10N4O4/c1-3-4-12(5-7(14)15)9-8(13(16)17)10-6-11(9)2/h1,6H,4-5H2,2H3,(H,14,15)
InChIKeyWTNXUZJVUAYKHR-UHFFFAOYSA-N
MW238.20 g/mol
LogP-0.15
Rot. Bonds5

About 2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid

2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid (PubChem CID 79273559) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid
PubChem CID79273559
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H10N4O4/c1-3-4-12(5-7(14)15)9-8(13(16)17)10-6-11(9)2/h1,6H,4-5H2,2H3,(H,14,15)
InChIKeyWTNXUZJVUAYKHR-UHFFFAOYSA-N
XLogP-0.15
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-0.15
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid
CID 65243360
2-[(6-nitro-3-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79273384
2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79275185
N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 3649622
N'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine
CID 106511814
2-[(5-bromo-3-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79272775
2-(3-methyl-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 114041450
2-[(5,6-dimethylpyrazin-2-yl)-prop-2-ynylamino]acetic acid
CID 114474558
2-[(5-nitroquinolin-8-yl)-prop-2-ynylamino]acetic acid
CID 79272324
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-prop-2-ynylamino]acetic acid
CID 79275019
2-(3-cyano-2-nitro-N-prop-2-ynylanilino)acetic acid
CID 104717385
2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
CID 83885997

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid (CID 79273559) is 2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)c1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid?
The InChIKey is WTNXUZJVUAYKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c1-3-4-12(5-7(14)15)9-8(13(16)17)10-6-11(9)2/h1,6H,4-5H2,2H3,(H,14,15).
What are the key properties of 2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid?
2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid has a molecular weight of 238.20 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).