calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride

C7H12CaClN3O3 — CID 175230485

IUPACcalcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CCl.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H10ClN3O3.Ca.2H/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8;;;/h3,6,12H,2,4H2,1H3;;;/q;+2;2*-1
InChIKeyNUGJBURVTBOBLY-UHFFFAOYSA-N
MW261.72 g/mol
LogP0.54
Rot. Bonds4

About calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride

calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride (PubChem CID 175230485) has the molecular formula C7H12CaClN3O3 and a molecular weight of 261.72 g/mol. Its IUPAC name is calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride.

Molecular Properties

Compound Namecalcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride
PubChem CID175230485
Molecular FormulaC7H12CaClN3O3
Molecular Weight261.72 g/mol
Exact Mass261.02
IUPAC Namecalcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CCl.[Ca+2].[H-].[H-]
InChIInChI=1S/C7H10ClN3O3.Ca.2H/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8;;;/h3,6,12H,2,4H2,1H3;;;/q;+2;2*-1
InChIKeyNUGJBURVTBOBLY-UHFFFAOYSA-N
XLogP0.54
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
1-(iodomethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 67790834
(2R)-1-chloro-3-[5-nitro-2-(trifluoromethyl)imidazol-1-yl]propan-2-ol
CID 175252624
1-(dipropylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 11300601
1-(2-hydroxyethylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 146014908
1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 109411147
1-(2-methyl-5-nitroimidazol-1-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 134130579
disodium;[(2S)-1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl] phosphate;pentahydrate
CID 25002639
1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 166283473
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate
CID 134131516

Frequently Asked Questions

What is the IUPAC name of calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride?
The IUPAC name of calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride (CID 175230485) is calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride.
What is the SMILES notation for calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride?
The canonical SMILES for calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride is Cc1ncc([N+](=O)[O-])n1CC(O)CCl.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride?
The InChIKey is NUGJBURVTBOBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3O3.Ca.2H/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8;;;/h3,6,12H,2,4H2,1H3;;;/q;+2;2*-1.
What are the key properties of calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride?
calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride has a molecular weight of 261.72 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride is sourced from PubChem (CID 175230485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).