[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate

C13H15N3O9 — CID 59407356

IUPAC[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate
SMILESCOc1cc(/C=C/C(=O)NCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1O
InChIInChI=1S/C13H15N3O9/c1-23-12-6-9(2-4-11(12)17)3-5-13(18)14-7-10(25-16(21)22)8-24-15(19)20/h2-6,10,17H,7-8H2,1H3,(H,14,18)/b5-3+
InChIKeyVEBBZVKYNNFYTB-HWKANZROSA-N
MW357.28 g/mol
LogP0.32
Rot. Bonds10

About [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate

[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate (PubChem CID 59407356) has the molecular formula C13H15N3O9 and a molecular weight of 357.28 g/mol. Its IUPAC name is [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate.

Molecular Properties

Compound Name[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate
PubChem CID59407356
Molecular FormulaC13H15N3O9
Molecular Weight357.28 g/mol
Exact Mass357.08
IUPAC Name[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate
SMILESCOc1cc(/C=C/C(=O)NCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1O
InChIInChI=1S/C13H15N3O9/c1-23-12-6-9(2-4-11(12)17)3-5-13(18)14-7-10(25-16(21)22)8-24-15(19)20/h2-6,10,17H,7-8H2,1H3,(H,14,18)/b5-3+
InChIKeyVEBBZVKYNNFYTB-HWKANZROSA-N
XLogP0.32
TPSA163.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate
CID 59407408
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid
CID 163069387
(Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 158723179
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[4-[3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propylamino]butyl]prop-2-enamide
CID 100917622
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162830856
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide
CID 5321824
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 5280537

Frequently Asked Questions

What is the IUPAC name of [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate?
The IUPAC name of [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate (CID 59407356) is [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate.
What is the SMILES notation for [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate?
The canonical SMILES for [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate is COc1cc(/C=C/C(=O)NCC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1O.
What is the InChIKey of [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate?
The InChIKey is VEBBZVKYNNFYTB-HWKANZROSA-N. The full InChI is InChI=1S/C13H15N3O9/c1-23-12-6-9(2-4-11(12)17)3-5-13(18)14-7-10(25-16(21)22)8-24-15(19)20/h2-6,10,17H,7-8H2,1H3,(H,14,18)/b5-3+.
What are the key properties of [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate?
[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate has a molecular weight of 357.28 g/mol, XLogP of 0.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-nitrooxypropan-2-yl] nitrate is sourced from PubChem (CID 59407356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).