(E)-5-naphthalen-1-yl-6-nitrohex-2-enal

C16H15NO3 — CID 23626065

IUPAC(E)-5-naphthalen-1-yl-6-nitrohex-2-enal
SMILESO=C/C=C/CC(C[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C16H15NO3/c18-11-4-3-7-14(12-17(19)20)16-10-5-8-13-6-1-2-9-15(13)16/h1-6,8-11,14H,7,12H2/b4-3+
InChIKeyZPVDICLCFPHGHJ-ONEGZZNKSA-N
MW269.30 g/mol
LogP3.35
Rot. Bonds6

About (E)-5-naphthalen-1-yl-6-nitrohex-2-enal

(E)-5-naphthalen-1-yl-6-nitrohex-2-enal (PubChem CID 23626065) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-5-naphthalen-1-yl-6-nitrohex-2-enal.

Molecular Properties

Compound Name(E)-5-naphthalen-1-yl-6-nitrohex-2-enal
PubChem CID23626065
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(E)-5-naphthalen-1-yl-6-nitrohex-2-enal
SMILESO=C/C=C/CC(C[N+](=O)[O-])c1cccc2ccccc12
InChIInChI=1S/C16H15NO3/c18-11-4-3-7-14(12-17(19)20)16-10-5-8-13-6-1-2-9-15(13)16/h1-6,8-11,14H,7,12H2/b4-3+
InChIKeyZPVDICLCFPHGHJ-ONEGZZNKSA-N
XLogP3.35
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.35
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

(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
CID 132555484
2-[(1S)-1-naphthalen-1-yl-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 56592577
4-nitro-3-phenylbutanal
CID 75046041
3-naphthalen-2-yl-4-nitrobutanal
CID 74350095
(E)-5-phenylhept-2-enal
CID 122379804
tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 102432583
2-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982834
1-[[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-naphthalen-1-ylphosphoryl]naphthalene
CID 134996840
(2R,3R)-3-naphthalen-1-yl-2-[(1S)-2-nitro-1-phenylethyl]-1-phenylpentan-1-one
CID 54770120
(Z)-3-naphthalen-1-ylsulfanylprop-2-enal
CID 134891264
1-(1,2-dinitrooctadecyl)naphthalene
CID 91143409
(1S,2S)-1,2-dinaphthalen-1-ylethane-1,2-diol
CID 10470897

Frequently Asked Questions

What is the IUPAC name of (E)-5-naphthalen-1-yl-6-nitrohex-2-enal?
The IUPAC name of (E)-5-naphthalen-1-yl-6-nitrohex-2-enal (CID 23626065) is (E)-5-naphthalen-1-yl-6-nitrohex-2-enal.
What is the SMILES notation for (E)-5-naphthalen-1-yl-6-nitrohex-2-enal?
The canonical SMILES for (E)-5-naphthalen-1-yl-6-nitrohex-2-enal is O=C/C=C/CC(C[N+](=O)[O-])c1cccc2ccccc12.
What is the InChIKey of (E)-5-naphthalen-1-yl-6-nitrohex-2-enal?
The InChIKey is ZPVDICLCFPHGHJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H15NO3/c18-11-4-3-7-14(12-17(19)20)16-10-5-8-13-6-1-2-9-15(13)16/h1-6,8-11,14H,7,12H2/b4-3+.
What are the key properties of (E)-5-naphthalen-1-yl-6-nitrohex-2-enal?
(E)-5-naphthalen-1-yl-6-nitrohex-2-enal has a molecular weight of 269.30 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-naphthalen-1-yl-6-nitrohex-2-enal is sourced from PubChem (CID 23626065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).