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

C12H13N3O9 — CID 59407408

IUPAC[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate
SMILESCOc1cc(/C=C/C(=O)NC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1O
InChIInChI=1S/C12H13N3O9/c1-22-10-6-8(2-4-9(10)16)3-5-11(17)13-12(24-15(20)21)7-23-14(18)19/h2-6,12,16H,7H2,1H3,(H,13,17)/b5-3+
InChIKeyCRTAPDNMIZIRTG-HWKANZROSA-N
MW343.25 g/mol
LogP0.27
Rot. Bonds9

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

[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate (PubChem CID 59407408) has the molecular formula C12H13N3O9 and a molecular weight of 343.25 g/mol. Its IUPAC name is [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate.

Molecular Properties

Compound Name[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate
PubChem CID59407408
Molecular FormulaC12H13N3O9
Molecular Weight343.25 g/mol
Exact Mass343.07
IUPAC Name[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate
SMILESCOc1cc(/C=C/C(=O)NC(CO[N+](=O)[O-])O[N+](=O)[O-])ccc1O
InChIInChI=1S/C12H13N3O9/c1-22-10-6-8(2-4-9(10)16)3-5-11(17)13-12(24-15(20)21)7-23-14(18)19/h2-6,12,16H,7H2,1H3,(H,13,17)/b5-3+
InChIKeyCRTAPDNMIZIRTG-HWKANZROSA-N
XLogP0.27
TPSA163.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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]-3-nitrooxypropan-2-yl] nitrate
CID 59407356
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
CID 56925975
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(Z)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]sulfinylprop-2-enamide
CID 57480509
CID 174827534
CID 174827534
[(2S)-2,3-dimethoxypropyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162830856
S-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
CID 122188493

Frequently Asked Questions

What is the IUPAC name of [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate?
The IUPAC name of [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate (CID 59407408) is [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate.
What is the SMILES notation for [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate?
The canonical SMILES for [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate is COc1cc(/C=C/C(=O)NC(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]-2-nitrooxyethyl] nitrate?
The InChIKey is CRTAPDNMIZIRTG-HWKANZROSA-N. The full InChI is InChI=1S/C12H13N3O9/c1-22-10-6-8(2-4-9(10)16)3-5-11(17)13-12(24-15(20)21)7-23-14(18)19/h2-6,12,16H,7H2,1H3,(H,13,17)/b5-3+.
What are the key properties of [1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate?
[1-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-2-nitrooxyethyl] nitrate has a molecular weight of 343.25 g/mol, XLogP of 0.27, 9 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]-2-nitrooxyethyl] nitrate is sourced from PubChem (CID 59407408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).