(1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate

C6H9NO4 — CID 147089407

IUPAC(1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(CO)CN=O
InChIInChI=1S/C6H9NO4/c1-2-6(9)11-5(4-8)3-7-10/h2,5,8H,1,3-4H2
InChIKeyBIMQGFPCVCMLOB-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.16
Rot. Bonds5

About (1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate

(1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate (PubChem CID 147089407) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is (1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate
PubChem CID147089407
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name(1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC(CO)CN=O
InChIInChI=1S/C6H9NO4/c1-2-6(9)11-5(4-8)3-7-10/h2,5,8H,1,3-4H2
InChIKeyBIMQGFPCVCMLOB-UHFFFAOYSA-N
XLogP-0.16
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-hydroxy-3-(2,2,2-trifluoroethoxy)propan-2-yl] prop-2-enoate
CID 143704961
3-(3-hydroxy-2-prop-2-enoyloxypropoxy)-3-oxopropanoic acid
CID 176832226
[1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl] prop-2-enoate
CID 88624989
[3-hydroxy-2-[(2E)-2-methoxyiminoacetyl]oxypropyl] prop-2-enoate
CID 15702329
[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate;(3-hydroxy-2-prop-2-enoyloxypropyl) prop-2-enoate
CID 159044729
10-(3-hydroxy-2-prop-2-enoyloxypropoxy)-10-oxodecanoic acid
CID 87074642
(4,4,5,5-tetrafluoro-2,8-dihydroxy-7-prop-2-enoyloxyoctyl) prop-2-enoate
CID 20668065
[(3R,4S)-4-prop-2-enoyloxyhexa-1,5-dien-3-yl] prop-2-enoate
CID 57332053
1-fluoropentan-2-yl prop-2-enoate
CID 174661468
1-prop-2-enylsulfanylprop-2-enyl prop-2-enoate
CID 121316840
ethanol;octan-3-yl prop-2-enoate
CID 158914224
heptadecan-8-yl prop-2-enoate
CID 121420657

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate?
The IUPAC name of (1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate (CID 147089407) is (1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate.
What is the SMILES notation for (1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate?
The canonical SMILES for (1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate is C=CC(=O)OC(CO)CN=O.
What is the InChIKey of (1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate?
The InChIKey is BIMQGFPCVCMLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-2-6(9)11-5(4-8)3-7-10/h2,5,8H,1,3-4H2.
What are the key properties of (1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate?
(1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate has a molecular weight of 159.14 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate is sourced from PubChem (CID 147089407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).