(E)-7-(4-methylphenyl)-6-nitrohept-5-enal

C14H17NO3 — CID 58434561

IUPAC(E)-7-(4-methylphenyl)-6-nitrohept-5-enal
SMILESCc1ccc(C/C(=C\CCCC=O)[N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO3/c1-12-6-8-13(9-7-12)11-14(15(17)18)5-3-2-4-10-16/h5-10H,2-4,11H2,1H3/b14-5+
InChIKeyYXFMCAQRPCQBTD-LHHJGKSTSA-N
MW247.29 g/mol
LogP3.07
Rot. Bonds7

About (E)-7-(4-methylphenyl)-6-nitrohept-5-enal

(E)-7-(4-methylphenyl)-6-nitrohept-5-enal (PubChem CID 58434561) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-7-(4-methylphenyl)-6-nitrohept-5-enal.

Molecular Properties

Compound Name(E)-7-(4-methylphenyl)-6-nitrohept-5-enal
PubChem CID58434561
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(E)-7-(4-methylphenyl)-6-nitrohept-5-enal
SMILESCc1ccc(C/C(=C\CCCC=O)[N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO3/c1-12-6-8-13(9-7-12)11-14(15(17)18)5-3-2-4-10-16/h5-10H,2-4,11H2,1H3/b14-5+
InChIKeyYXFMCAQRPCQBTD-LHHJGKSTSA-N
XLogP3.07
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(4-methylphenyl)-6-nitrohept-5-enal?
The IUPAC name of (E)-7-(4-methylphenyl)-6-nitrohept-5-enal (CID 58434561) is (E)-7-(4-methylphenyl)-6-nitrohept-5-enal.
What is the SMILES notation for (E)-7-(4-methylphenyl)-6-nitrohept-5-enal?
The canonical SMILES for (E)-7-(4-methylphenyl)-6-nitrohept-5-enal is Cc1ccc(C/C(=C\CCCC=O)[N+](=O)[O-])cc1.
What is the InChIKey of (E)-7-(4-methylphenyl)-6-nitrohept-5-enal?
The InChIKey is YXFMCAQRPCQBTD-LHHJGKSTSA-N. The full InChI is InChI=1S/C14H17NO3/c1-12-6-8-13(9-7-12)11-14(15(17)18)5-3-2-4-10-16/h5-10H,2-4,11H2,1H3/b14-5+.
What are the key properties of (E)-7-(4-methylphenyl)-6-nitrohept-5-enal?
(E)-7-(4-methylphenyl)-6-nitrohept-5-enal has a molecular weight of 247.29 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(4-methylphenyl)-6-nitrohept-5-enal is sourced from PubChem (CID 58434561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).