(E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol

C12H13NO4 — CID 14835708

IUPAC(E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol
SMILESC=CCOc1ccc(/C=C/CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-2-8-17-12-6-5-10(4-3-7-14)9-11(12)13(15)16/h2-6,9,14H,1,7-8H2/b4-3+
InChIKeyBMHIVBWMFPRVAA-ONEGZZNKSA-N
MW235.24 g/mol
LogP2.17
Rot. Bonds6

About (E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol

(E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol (PubChem CID 14835708) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol
PubChem CID14835708
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol
SMILESC=CCOc1ccc(/C=C/CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-2-8-17-12-6-5-10(4-3-7-14)9-11(12)13(15)16/h2-6,9,14H,1,7-8H2/b4-3+
InChIKeyBMHIVBWMFPRVAA-ONEGZZNKSA-N
XLogP2.17
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(Z)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 82152605
3-(4-chloro-3-nitrophenyl)prop-2-en-1-ol
CID 79334896
3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol
CID 169453917
4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene
CID 162372472
(1R,2R,6S,7R)-4-[(3-nitro-4-prop-2-enoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410400
4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
CID 170800367
2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid
CID 21444174
4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene
CID 63462553
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
(E)-3-[4-(2-fluoroethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 80694288
N-[(3-nitro-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60881068
[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol
CID 43137779

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol?
The IUPAC name of (E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol (CID 14835708) is (E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol.
What is the SMILES notation for (E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol?
The canonical SMILES for (E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol is C=CCOc1ccc(/C=C/CO)cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol?
The InChIKey is BMHIVBWMFPRVAA-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-8-17-12-6-5-10(4-3-7-14)9-11(12)13(15)16/h2-6,9,14H,1,7-8H2/b4-3+.
What are the key properties of (E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol?
(E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol has a molecular weight of 235.24 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitro-4-prop-2-enoxyphenyl)prop-2-en-1-ol is sourced from PubChem (CID 14835708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).