2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid

C9H12N4O4 — CID 83843151

IUPAC2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid
SMILESCn1c([N+](=O)[O-])cnc1N(CC(=O)O)C1CC1
InChIInChI=1S/C9H12N4O4/c1-11-7(13(16)17)4-10-9(11)12(5-8(14)15)6-2-3-6/h4,6H,2-3,5H2,1H3,(H,14,15)
InChIKeyNFXUSWIQOSNNSB-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.38
Rot. Bonds5

About 2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid

2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid (PubChem CID 83843151) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid
PubChem CID83843151
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid
SMILESCn1c([N+](=O)[O-])cnc1N(CC(=O)O)C1CC1
InChIInChI=1S/C9H12N4O4/c1-11-7(13(16)17)4-10-9(11)12(5-8(14)15)6-2-3-6/h4,6H,2-3,5H2,1H3,(H,14,15)
InChIKeyNFXUSWIQOSNNSB-UHFFFAOYSA-N
XLogP0.38
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.38
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

2-[cyclopropyl-(1-methylimidazol-2-yl)amino]acetic acid
CID 62131478
2-[cyclopropyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 54945668
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
CID 70636535
2-[cyclopropyl-(5-nitroquinolin-6-yl)amino]acetic acid
CID 60840026
2-[cyclopropyl-(5,6-dimethylpyrazin-2-yl)amino]acetic acid
CID 114474311
3-[cyclopropyl-(5-nitro-1,3-thiazol-2-yl)amino]propanoic acid
CID 102769699
1-methyl-5-nitroimidazole-2-carbonyl bromide
CID 54569789
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid
CID 61007403
2-[cyclopropyl-(3,5-dimethyl-4-pyridinyl)amino]acetic acid
CID 83837701
2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
CID 63671403
2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid
CID 55067678

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid (CID 83843151) is 2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid is Cn1c([N+](=O)[O-])cnc1N(CC(=O)O)C1CC1.
What is the InChIKey of 2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid?
The InChIKey is NFXUSWIQOSNNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-11-7(13(16)17)4-10-9(11)12(5-8(14)15)6-2-3-6/h4,6H,2-3,5H2,1H3,(H,14,15).
What are the key properties of 2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid?
2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid has a molecular weight of 240.22 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid is sourced from PubChem (CID 83843151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).