(E)-6-nitro-6-phenylhex-5-enal

C12H13NO3 — CID 58434587

IUPAC(E)-6-nitro-6-phenylhex-5-enal
SMILESO=CCCC/C=C(\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO3/c14-10-6-2-5-9-12(13(15)16)11-7-3-1-4-8-11/h1,3-4,7-10H,2,5-6H2/b12-9+
InChIKeyJZLQXQGSBQLMLJ-FMIVXFBMSA-N
MW219.24 g/mol
LogP2.67
Rot. Bonds6

About (E)-6-nitro-6-phenylhex-5-enal

(E)-6-nitro-6-phenylhex-5-enal (PubChem CID 58434587) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (E)-6-nitro-6-phenylhex-5-enal.

Molecular Properties

Compound Name(E)-6-nitro-6-phenylhex-5-enal
PubChem CID58434587
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(E)-6-nitro-6-phenylhex-5-enal
SMILESO=CCCC/C=C(\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO3/c14-10-6-2-5-9-12(13(15)16)11-7-3-1-4-8-11/h1,3-4,7-10H,2,5-6H2/b12-9+
InChIKeyJZLQXQGSBQLMLJ-FMIVXFBMSA-N
XLogP2.67
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.67
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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Related Compounds

(1-Nitroethenyl)benzene
CID 79604
(4-Nitrophenyl)acetaldehyde
CID 11744988
(Z)-5-nitro-6-phenylhex-5-en-2-one
CID 70681990
[(E)-1-nitroprop-1-enyl]benzene
CID 5382473
3-(4-Nitrophenyl)propanal
CID 11298290
Phenylnitropropene
CID 285038
3-(2-Nitrophenyl)propanal
CID 10559250
4-(2-Nitrophenyl)butanal
CID 21284526
4-(4-Nitrophenyl)butanal
CID 22269730
Nitrophenylacetaldehyd
CID 53688008
Nitrophenylbutene
CID 72747434
Nitrophenylpentadienal
CID 129701746

Frequently Asked Questions

What is the IUPAC name of (E)-6-nitro-6-phenylhex-5-enal?
The IUPAC name of (E)-6-nitro-6-phenylhex-5-enal (CID 58434587) is (E)-6-nitro-6-phenylhex-5-enal.
What is the SMILES notation for (E)-6-nitro-6-phenylhex-5-enal?
The canonical SMILES for (E)-6-nitro-6-phenylhex-5-enal is O=CCCC/C=C(\c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (E)-6-nitro-6-phenylhex-5-enal?
The InChIKey is JZLQXQGSBQLMLJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H13NO3/c14-10-6-2-5-9-12(13(15)16)11-7-3-1-4-8-11/h1,3-4,7-10H,2,5-6H2/b12-9+.
What are the key properties of (E)-6-nitro-6-phenylhex-5-enal?
(E)-6-nitro-6-phenylhex-5-enal has a molecular weight of 219.24 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-nitro-6-phenylhex-5-enal is sourced from PubChem (CID 58434587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).