1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene

C14H19NO3 — CID 94776304

IUPAC1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene
SMILESCCCCCOc1ccc(/C=C(\C)[N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO3/c1-3-4-5-10-18-14-8-6-13(7-9-14)11-12(2)15(16)17/h6-9,11H,3-5,10H2,1-2H3/b12-11+
InChIKeyYKIXOMDEMISBPF-VAWYXSNFSA-N
MW249.31 g/mol
LogP3.89
Rot. Bonds7

About 1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene

1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene (PubChem CID 94776304) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene.

Molecular Properties

Compound Name1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene
PubChem CID94776304
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene
SMILESCCCCCOc1ccc(/C=C(\C)[N+](=O)[O-])cc1
InChIInChI=1S/C14H19NO3/c1-3-4-5-10-18-14-8-6-13(7-9-14)11-12(2)15(16)17/h6-9,11H,3-5,10H2,1-2H3/b12-11+
InChIKeyYKIXOMDEMISBPF-VAWYXSNFSA-N
XLogP3.89
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-butoxy-4-[(Z)-2-nitrobut-1-enyl]benzene
CID 55016500
1-(2-methylprop-1-enyl)-4-tetradecoxybenzene
CID 150699958
1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
CID 76996277
1-[(Z)-2-nitroprop-1-enyl]-3-propoxybenzene
CID 21160899
2-methyl-3-(4-pentoxyphenyl)prop-2-en-1-amine
CID 79324202
diethyl 2-[4-(2-nitroprop-1-enyl)phenoxy]propanedioate
CID 54235317
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
1-nitro-4-octadecoxybenzene
CID 4258205
1-[di(propan-2-yloxy)phosphorylmethoxy]-4-[(E)-2-nitroprop-1-enyl]benzene
CID 22406503
1,4-dipentoxybenzene
CID 18314717
1-(2-nitroprop-1-enyl)-4-(trifluoromethoxy)benzene
CID 53396123
[4-[(E)-2-nitroprop-1-enyl]phenyl] ethaneperoxoate
CID 23199922

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene?
The IUPAC name of 1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene (CID 94776304) is 1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene.
What is the SMILES notation for 1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene?
The canonical SMILES for 1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene is CCCCCOc1ccc(/C=C(\C)[N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene?
The InChIKey is YKIXOMDEMISBPF-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-4-5-10-18-14-8-6-13(7-9-14)11-12(2)15(16)17/h6-9,11H,3-5,10H2,1-2H3/b12-11+.
What are the key properties of 1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene?
1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene has a molecular weight of 249.31 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-nitroprop-1-enyl]-4-pentoxybenzene is sourced from PubChem (CID 94776304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).