2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol

C19H19NO4 — CID 91068687

IUPAC2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol
SMILESCC(C)=CCc1c(O)cc(C=Cc2cccc([N+](=O)[O-])c2)cc1O
InChIInChI=1S/C19H19NO4/c1-13(2)6-9-17-18(21)11-15(12-19(17)22)8-7-14-4-3-5-16(10-14)20(23)24/h3-8,10-12,21-22H,9H2,1-2H3
InChIKeyCTLNYBZGNQBYCY-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.69
Rot. Bonds5

About 2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol

2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol (PubChem CID 91068687) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol
PubChem CID91068687
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol
SMILESCC(C)=CCc1c(O)cc(C=Cc2cccc([N+](=O)[O-])c2)cc1O
InChIInChI=1S/C19H19NO4/c1-13(2)6-9-17-18(21)11-15(12-19(17)22)8-7-14-4-3-5-16(10-14)20(23)24/h3-8,10-12,21-22H,9H2,1-2H3
InChIKeyCTLNYBZGNQBYCY-UHFFFAOYSA-N
XLogP4.69
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.69
H-Bond Donors ≤ 52
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
3-aminooxy-2-(3-methylbut-2-enyl)-6-[(3E)-4-(3-nitrophenyl)buta-1,3-dien-2-yl]phenol
CID 142960817
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352
3-(3-nitrophenyl)prop-2-enamide
CID 692292
1-hex-1-enyl-3-nitrobenzene
CID 54569294
N,N'-bis[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]methanediamine
CID 102327818
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol?
The IUPAC name of 2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol (CID 91068687) is 2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol?
The canonical SMILES for 2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol is CC(C)=CCc1c(O)cc(C=Cc2cccc([N+](=O)[O-])c2)cc1O.
What is the InChIKey of 2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol?
The InChIKey is CTLNYBZGNQBYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(2)6-9-17-18(21)11-15(12-19(17)22)8-7-14-4-3-5-16(10-14)20(23)24/h3-8,10-12,21-22H,9H2,1-2H3.
What are the key properties of 2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol?
2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol has a molecular weight of 325.36 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol is sourced from PubChem (CID 91068687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).