2-nitroimidazolidine-1-carboxylic acid

C4H7N3O4 — CID 141499919

IUPAC2-nitroimidazolidine-1-carboxylic acid
SMILESO=C(O)N1CCNC1[N+](=O)[O-]
InChIInChI=1S/C4H7N3O4/c8-4(9)6-2-1-5-3(6)7(10)11/h3,5H,1-2H2,(H,8,9)
InChIKeyGZUMHASEEQRZAQ-UHFFFAOYSA-N
MW161.12 g/mol
LogP-0.87
Rot. Bonds1

About 2-nitroimidazolidine-1-carboxylic acid

2-nitroimidazolidine-1-carboxylic acid (PubChem CID 141499919) has the molecular formula C4H7N3O4 and a molecular weight of 161.12 g/mol. Its IUPAC name is 2-nitroimidazolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-nitroimidazolidine-1-carboxylic acid
PubChem CID141499919
Molecular FormulaC4H7N3O4
Molecular Weight161.12 g/mol
Exact Mass161.04
IUPAC Name2-nitroimidazolidine-1-carboxylic acid
SMILESO=C(O)N1CCNC1[N+](=O)[O-]
InChIInChI=1S/C4H7N3O4/c8-4(9)6-2-1-5-3(6)7(10)11/h3,5H,1-2H2,(H,8,9)
InChIKeyGZUMHASEEQRZAQ-UHFFFAOYSA-N
XLogP-0.87
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.12
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,3-dimethylpiperazine-1-carboxylic acid
CID 126753910
2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
CID 141101165
(3R)-2-tert-butyl-3-ethylpiperazine-1-carboxylic acid
CID 146361727
(2-nitropiperazin-1-yl)-phenylmethanone
CID 141084094
(3-nitropiperazin-1-yl)-phenylmethanone
CID 141084089
7-methyl-1,4-diazepane-1-carboxylic acid
CID 91184881
piperazine-1,2,3,4-tetracarboxylic acid
CID 167313718
(3S)-piperazine-1,3-dicarboxylic acid
CID 68637111
1-(2,3-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)propan-1-one;hydrochloride
CID 120572423
2-carbamoylazetidine-1-carboxylic acid
CID 66897178
(2-bromo-4-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120569450
(4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120571762

Frequently Asked Questions

What is the IUPAC name of 2-nitroimidazolidine-1-carboxylic acid?
The IUPAC name of 2-nitroimidazolidine-1-carboxylic acid (CID 141499919) is 2-nitroimidazolidine-1-carboxylic acid.
What is the SMILES notation for 2-nitroimidazolidine-1-carboxylic acid?
The canonical SMILES for 2-nitroimidazolidine-1-carboxylic acid is O=C(O)N1CCNC1[N+](=O)[O-].
What is the InChIKey of 2-nitroimidazolidine-1-carboxylic acid?
The InChIKey is GZUMHASEEQRZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O4/c8-4(9)6-2-1-5-3(6)7(10)11/h3,5H,1-2H2,(H,8,9).
What are the key properties of 2-nitroimidazolidine-1-carboxylic acid?
2-nitroimidazolidine-1-carboxylic acid has a molecular weight of 161.12 g/mol, XLogP of -0.87, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroimidazolidine-1-carboxylic acid is sourced from PubChem (CID 141499919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).