3-(2-nitrophenyl)hex-2-enal

C12H13NO3 — CID 146503295

IUPAC3-(2-nitrophenyl)hex-2-enal
SMILESCCCC(=CC=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO3/c1-2-5-10(8-9-14)11-6-3-4-7-12(11)13(15)16/h3-4,6-9H,2,5H2,1H3
InChIKeyZYFCDNITOBKDMI-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.98
Rot. Bonds5

About 3-(2-nitrophenyl)hex-2-enal

3-(2-nitrophenyl)hex-2-enal (PubChem CID 146503295) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(2-nitrophenyl)hex-2-enal.

Molecular Properties

Compound Name3-(2-nitrophenyl)hex-2-enal
PubChem CID146503295
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(2-nitrophenyl)hex-2-enal
SMILESCCCC(=CC=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO3/c1-2-5-10(8-9-14)11-6-3-4-7-12(11)13(15)16/h3-4,6-9H,2,5H2,1H3
InChIKeyZYFCDNITOBKDMI-UHFFFAOYSA-N
XLogP2.98
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)hex-2-enal?
The IUPAC name of 3-(2-nitrophenyl)hex-2-enal (CID 146503295) is 3-(2-nitrophenyl)hex-2-enal.
What is the SMILES notation for 3-(2-nitrophenyl)hex-2-enal?
The canonical SMILES for 3-(2-nitrophenyl)hex-2-enal is CCCC(=CC=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrophenyl)hex-2-enal?
The InChIKey is ZYFCDNITOBKDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-5-10(8-9-14)11-6-3-4-7-12(11)13(15)16/h3-4,6-9H,2,5H2,1H3.
What are the key properties of 3-(2-nitrophenyl)hex-2-enal?
3-(2-nitrophenyl)hex-2-enal has a molecular weight of 219.24 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)hex-2-enal is sourced from PubChem (CID 146503295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).