O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid

C12H13NO6 — CID 70301010

IUPACO-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid
SMILESCOC(C#Cc1ccccc1)ON.O=C(O)C(=O)O
InChIInChI=1S/C10H11NO2.C2H2O4/c1-12-10(13-11)8-7-9-5-3-2-4-6-9;3-1(4)2(5)6/h2-6,10H,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyWNXCHSKROWCBKX-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.06
Rot. Bonds2

About O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid

O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid (PubChem CID 70301010) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid.

Molecular Properties

Compound NameO-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid
PubChem CID70301010
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC NameO-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid
SMILESCOC(C#Cc1ccccc1)ON.O=C(O)C(=O)O
InChIInChI=1S/C10H11NO2.C2H2O4/c1-12-10(13-11)8-7-9-5-3-2-4-6-9;3-1(4)2(5)6/h2-6,10H,11H2,1H3;(H,3,4)(H,5,6)
InChIKeyWNXCHSKROWCBKX-UHFFFAOYSA-N
XLogP0.06
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
methyl N-(1,3-diphenylprop-2-ynyl)carbamate
CID 102372923
3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
CID 134843042
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
CID 15659536
phenyl 2-ethyl-4-phenylbut-3-ynoate
CID 132532446
dimethyl 2-(3-phenylprop-2-ynoyloxy)propanedioate
CID 122232184
3-amino-5-phenylpent-4-ynoic acid
CID 22602696
4-phenylbut-3-yn-2-yl 2-chloroacetate
CID 11322025
(1R)-1-[2-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 95988930

Frequently Asked Questions

What is the IUPAC name of O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid?
The IUPAC name of O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid (CID 70301010) is O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid.
What is the SMILES notation for O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid?
The canonical SMILES for O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid is COC(C#Cc1ccccc1)ON.O=C(O)C(=O)O.
What is the InChIKey of O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid?
The InChIKey is WNXCHSKROWCBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.C2H2O4/c1-12-10(13-11)8-7-9-5-3-2-4-6-9;3-1(4)2(5)6/h2-6,10H,11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid?
O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid has a molecular weight of 267.24 g/mol, XLogP of 0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-methoxy-3-phenylprop-2-ynyl)hydroxylamine;oxalic acid is sourced from PubChem (CID 70301010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).