1-but-3-enyl-4-nitrobenzene

C10H11NO2 — CID 18993436

IUPAC1-but-3-enyl-4-nitrobenzene
SMILESC=CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h2,5-8H,1,3-4H2
InChIKeyZMXJCIHAZMWEAB-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.71
Rot. Bonds4

About 1-but-3-enyl-4-nitrobenzene

1-but-3-enyl-4-nitrobenzene (PubChem CID 18993436) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-but-3-enyl-4-nitrobenzene.

Molecular Properties

Compound Name1-but-3-enyl-4-nitrobenzene
PubChem CID18993436
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1-but-3-enyl-4-nitrobenzene
SMILESC=CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h2,5-8H,1,3-4H2
InChIKeyZMXJCIHAZMWEAB-UHFFFAOYSA-N
XLogP2.71
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene
CID 139663582
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
ethane;1-nitro-4-propylbenzene
CID 123575523
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
2-(4-nitrophenyl)ethyl prop-2-enoate
CID 70496275
2-methylidene-4-(4-nitrophenyl)butanal
CID 173168276
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
3-(4-nitrophenyl)propanoate
CID 6923582
N-[2-(4-nitrophenyl)ethyl]formamide
CID 64992334
4-but-3-enyl-2-nitrobenzoic acid
CID 174589047

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-nitrobenzene?
The IUPAC name of 1-but-3-enyl-4-nitrobenzene (CID 18993436) is 1-but-3-enyl-4-nitrobenzene.
What is the SMILES notation for 1-but-3-enyl-4-nitrobenzene?
The canonical SMILES for 1-but-3-enyl-4-nitrobenzene is C=CCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-but-3-enyl-4-nitrobenzene?
The InChIKey is ZMXJCIHAZMWEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h2,5-8H,1,3-4H2.
What are the key properties of 1-but-3-enyl-4-nitrobenzene?
1-but-3-enyl-4-nitrobenzene has a molecular weight of 177.20 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-nitrobenzene is sourced from PubChem (CID 18993436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).