(E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide

C9H11ClN4O4 — CID 102361036

IUPAC(E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/Cl)NCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O4/c10-2-1-8(16)12-5-7(15)6-13-4-3-11-9(13)14(17)18/h1-4,7,15H,5-6H2,(H,12,16)/b2-1+
InChIKeyWLWOWMSJKZXJKE-OWOJBTEDSA-N
MW274.66 g/mol
LogP0.02
Rot. Bonds6

About (E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide

(E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide (PubChem CID 102361036) has the molecular formula C9H11ClN4O4 and a molecular weight of 274.66 g/mol. Its IUPAC name is (E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide
PubChem CID102361036
Molecular FormulaC9H11ClN4O4
Molecular Weight274.66 g/mol
Exact Mass274.05
IUPAC Name(E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide
SMILESO=C(/C=C/Cl)NCC(O)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O4/c10-2-1-8(16)12-5-7(15)6-13-4-3-11-9(13)14(17)18/h1-4,7,15H,5-6H2,(H,12,16)/b2-1+
InChIKeyWLWOWMSJKZXJKE-OWOJBTEDSA-N
XLogP0.02
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]but-2-ynamide
CID 102361039
tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 18929152
(2R)-3-(2-nitroimidazol-1-yl)propane-1,2-diol
CID 76966824
1-[(3-chloro-2,3-dimethylbutan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14621580
1-[(1-chloro-2-methylpropan-2-yl)amino]-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride
CID 14621569
1-(but-3-ynylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 59559006
(2S)-1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 54146711
1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol
CID 23275096
1-(1,1,1,2,3,3-hexafluoropropan-2-yloxy)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 21111679
methyl 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]azetidine-2-carboxylate
CID 15691710
1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
CID 14373354
1-ethyl-2-nitroimidazole
CID 19802537

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide (CID 102361036) is (E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide is O=C(/C=C/Cl)NCC(O)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of (E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide?
The InChIKey is WLWOWMSJKZXJKE-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H11ClN4O4/c10-2-1-8(16)12-5-7(15)6-13-4-3-11-9(13)14(17)18/h1-4,7,15H,5-6H2,(H,12,16)/b2-1+.
What are the key properties of (E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide?
(E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide has a molecular weight of 274.66 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 102361036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).