[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene

C14H15NO3 — CID 143244064

IUPAC[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene
SMILESC=C/C(=C(\C=C/C)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H15NO3/c1-3-8-14(13(4-2)15(16)17)18-11-12-9-6-5-7-10-12/h3-10H,2,11H2,1H3/b8-3-,14-13-
InChIKeyCTQGOYYXGGSUIY-UUAOACIZSA-N
MW245.28 g/mol
LogP3.45
Rot. Bonds6

About [(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene

[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene (PubChem CID 143244064) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is [(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene
PubChem CID143244064
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene
SMILESC=C/C(=C(\C=C/C)OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H15NO3/c1-3-8-14(13(4-2)15(16)17)18-11-12-9-6-5-7-10-12/h3-10H,2,11H2,1H3/b8-3-,14-13-
InChIKeyCTQGOYYXGGSUIY-UUAOACIZSA-N
XLogP3.45
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

benzyl (E)-but-2-enoate
CID 5356259
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
benzyl nitrate;toluene
CID 175247849
benzyl 3-nitropropanoate
CID 22960472
[(2Z,4Z)-2-(2-methoxypropylsulfanyl)hexa-2,4-dien-3-yl]oxymethylbenzene
CID 174245907
benzyl N-methylprop-2-enimidate
CID 123917828
1-O-benzyl 2-O-nitro oxalate
CID 174376297
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
(Z)-2-phenylmethoxybut-2-enal
CID 155092165

Frequently Asked Questions

What is the IUPAC name of [(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene?
The IUPAC name of [(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene (CID 143244064) is [(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene.
What is the SMILES notation for [(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene?
The canonical SMILES for [(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene is C=C/C(=C(\C=C/C)OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of [(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene?
The InChIKey is CTQGOYYXGGSUIY-UUAOACIZSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-8-14(13(4-2)15(16)17)18-11-12-9-6-5-7-10-12/h3-10H,2,11H2,1H3/b8-3-,14-13-.
What are the key properties of [(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene?
[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene has a molecular weight of 245.28 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene is sourced from PubChem (CID 143244064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).