4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid

C10H13ClN4O5 — CID 174474031

IUPAC4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(O)(Cn2cc([N+](=O)[O-])nc2Cl)CC1
InChIInChI=1S/C10H13ClN4O5/c11-8-12-7(15(19)20)5-14(8)6-10(18)1-3-13(4-2-10)9(16)17/h5,18H,1-4,6H2,(H,16,17)
InChIKeyYEZILRGTILLIDS-UHFFFAOYSA-N
MW304.69 g/mol
LogP0.95
Rot. Bonds3

About 4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid

4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 174474031) has the molecular formula C10H13ClN4O5 and a molecular weight of 304.69 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid
PubChem CID174474031
Molecular FormulaC10H13ClN4O5
Molecular Weight304.69 g/mol
Exact Mass304.06
IUPAC Name4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(O)(Cn2cc([N+](=O)[O-])nc2Cl)CC1
InChIInChI=1S/C10H13ClN4O5/c11-8-12-7(15(19)20)5-14(8)6-10(18)1-3-13(4-2-10)9(16)17/h5,18H,1-4,6H2,(H,16,17)
InChIKeyYEZILRGTILLIDS-UHFFFAOYSA-N
XLogP0.95
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 50.95
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'}

Analyze 4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-nitro-1-[2-[(2S)-oxiran-2-yl]ethyl]imidazole
CID 129379662
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl]-methylcarbamic acid
CID 141088158
1-(4-aminopiperazin-1-yl)-3-(2-chloro-4-nitroimidazol-1-yl)-2-methylpropan-2-ol
CID 141088104
[3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl] N-methylcarbamate
CID 174474065
3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 141312527
4-[[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylic acid
CID 121436691
tert-butyl-[2-(2-chloro-4-nitroimidazol-1-yl)ethoxy]-dimethylsilane
CID 25232171
1-[(3-nitropyrazol-1-yl)methyl]cyclopropan-1-ol
CID 67189200
4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid
CID 69481197
[(2R)-3-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-(4-chlorophenyl)piperazine-1-carboxylate
CID 69482297
4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid
CID 69479855
1-(4-chloropyrimidin-2-yl)-1,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 175476846

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid (CID 174474031) is 4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid is O=C(O)N1CCC(O)(Cn2cc([N+](=O)[O-])nc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is YEZILRGTILLIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O5/c11-8-12-7(15(19)20)5-14(8)6-10(18)1-3-13(4-2-10)9(16)17/h5,18H,1-4,6H2,(H,16,17).
What are the key properties of 4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid?
4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 304.69 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-nitroimidazol-1-yl)methyl]-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 174474031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).