(5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione

C15H15N3O6 — CID 100714016

IUPAC(5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione
SMILESC#CC[C@H]1NC(=O)N(C[C@H](O)COc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H15N3O6/c1-2-5-11-14(20)17(15(21)16-11)8-10(19)9-24-13-7-4-3-6-12(13)18(22)23/h1,3-4,6-7,10-11,19H,5,8-9H2,(H,16,21)/t10-,11+/m0/s1
InChIKeyKKZVYNOSUPNISL-WDEREUQCSA-N
MW333.30 g/mol
LogP0.28
Rot. Bonds7

About (5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione

(5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione (PubChem CID 100714016) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is (5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione
PubChem CID100714016
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name(5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione
SMILESC#CC[C@H]1NC(=O)N(C[C@H](O)COc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C15H15N3O6/c1-2-5-11-14(20)17(15(21)16-11)8-10(19)9-24-13-7-4-3-6-12(13)18(22)23/h1,3-4,6-7,10-11,19H,5,8-9H2,(H,16,21)/t10-,11+/m0/s1
InChIKeyKKZVYNOSUPNISL-WDEREUQCSA-N
XLogP0.28
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-5-prop-2-ynylimidazolidine-2,4-dione
CID 100632219
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(2-nitrophenoxy)propan-2-ol
CID 86788247
(5R)-3-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 31570355
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 97350909
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-nitrophenoxy)propan-2-ol
CID 92945969
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
1-(2-nitrophenoxy)-3-(3-phenylpyrazol-1-yl)propan-2-ol
CID 141127289
1-[4-(1H-indol-3-yl)piperidin-1-yl]-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 70491898
1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
CID 110884570
(2S)-1-azido-3-(2-nitrophenoxy)propan-2-ol
CID 167439307
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione (CID 100714016) is (5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione is C#CC[C@H]1NC(=O)N(C[C@H](O)COc2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of (5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione?
The InChIKey is KKZVYNOSUPNISL-WDEREUQCSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-2-5-11-14(20)17(15(21)16-11)8-10(19)9-24-13-7-4-3-6-12(13)18(22)23/h1,3-4,6-7,10-11,19H,5,8-9H2,(H,16,21)/t10-,11+/m0/s1.
What are the key properties of (5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione?
(5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione has a molecular weight of 333.30 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(2S)-2-hydroxy-3-(2-nitrophenoxy)propyl]-5-prop-2-ynylimidazolidine-2,4-dione is sourced from PubChem (CID 100714016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).