1-but-3-en-2-yl-3-nitrobenzene

C10H11NO2 — CID 10012463

IUPAC1-but-3-en-2-yl-3-nitrobenzene
SMILESC=CC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO2/c1-3-8(2)9-5-4-6-10(7-9)11(12)13/h3-8H,1H2,2H3
InChIKeyFGCMOLOVTXYKKR-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.88
Rot. Bonds3

About 1-but-3-en-2-yl-3-nitrobenzene

1-but-3-en-2-yl-3-nitrobenzene (PubChem CID 10012463) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-but-3-en-2-yl-3-nitrobenzene.

Molecular Properties

Compound Name1-but-3-en-2-yl-3-nitrobenzene
PubChem CID10012463
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1-but-3-en-2-yl-3-nitrobenzene
SMILESC=CC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H11NO2/c1-3-8(2)9-5-4-6-10(7-9)11(12)13/h3-8H,1H2,2H3
InChIKeyFGCMOLOVTXYKKR-UHFFFAOYSA-N
XLogP2.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.88
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

ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518
N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
CID 115890489
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
2-(3-nitrophenyl)pent-4-enal
CID 142892721

Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-3-nitrobenzene?
The IUPAC name of 1-but-3-en-2-yl-3-nitrobenzene (CID 10012463) is 1-but-3-en-2-yl-3-nitrobenzene.
What is the SMILES notation for 1-but-3-en-2-yl-3-nitrobenzene?
The canonical SMILES for 1-but-3-en-2-yl-3-nitrobenzene is C=CC(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-but-3-en-2-yl-3-nitrobenzene?
The InChIKey is FGCMOLOVTXYKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-3-8(2)9-5-4-6-10(7-9)11(12)13/h3-8H,1H2,2H3.
What are the key properties of 1-but-3-en-2-yl-3-nitrobenzene?
1-but-3-en-2-yl-3-nitrobenzene has a molecular weight of 177.20 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-3-nitrobenzene is sourced from PubChem (CID 10012463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).