2-(2-nitropent-1-enyl)-1,3-benzodioxole

C12H13NO4 — CID 174394787

IUPAC2-(2-nitropent-1-enyl)-1,3-benzodioxole
SMILESCCCC(=CC1Oc2ccccc2O1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-2-5-9(13(14)15)8-12-16-10-6-3-4-7-11(10)17-12/h3-4,6-8,12H,2,5H2,1H3
InChIKeyPPCMWURLGXYSCQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.74
Rot. Bonds4

About 2-(2-nitropent-1-enyl)-1,3-benzodioxole

2-(2-nitropent-1-enyl)-1,3-benzodioxole (PubChem CID 174394787) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(2-nitropent-1-enyl)-1,3-benzodioxole.

Molecular Properties

Compound Name2-(2-nitropent-1-enyl)-1,3-benzodioxole
PubChem CID174394787
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(2-nitropent-1-enyl)-1,3-benzodioxole
SMILESCCCC(=CC1Oc2ccccc2O1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-2-5-9(13(14)15)8-12-16-10-6-3-4-7-11(10)17-12/h3-4,6-8,12H,2,5H2,1H3
InChIKeyPPCMWURLGXYSCQ-UHFFFAOYSA-N
XLogP2.74
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitrohex-2-ene
CID 22447
1-chloro-2-(2-nitropent-1-enylsulfanyl)benzene
CID 139608032
2-propyl-1,3-benzodioxole;hydrochloride
CID 172752983
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
[(E)-2-nitrobut-1-enyl]cyclopropane
CID 62313805
(Z)-N,N-dimethyl-2-nitrobut-1-en-1-amine
CID 118006038
1-(2-methylpent-1-enyl)-2-nitrobenzene
CID 158113954
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
1-fluoro-2-(2-nitrobut-1-enylsulfanyl)benzene
CID 139607990
(Z)-2-nitro-1-phenylhept-1-en-3-one
CID 88769843
1-(dimethylamino)-2-phenylhex-1-en-3-one
CID 67384334
1,3-dimethyl-2-(2-nitrobut-1-enylsulfanyl)benzene
CID 139607992

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitropent-1-enyl)-1,3-benzodioxole?
The IUPAC name of 2-(2-nitropent-1-enyl)-1,3-benzodioxole (CID 174394787) is 2-(2-nitropent-1-enyl)-1,3-benzodioxole.
What is the SMILES notation for 2-(2-nitropent-1-enyl)-1,3-benzodioxole?
The canonical SMILES for 2-(2-nitropent-1-enyl)-1,3-benzodioxole is CCCC(=CC1Oc2ccccc2O1)[N+](=O)[O-].
What is the InChIKey of 2-(2-nitropent-1-enyl)-1,3-benzodioxole?
The InChIKey is PPCMWURLGXYSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-5-9(13(14)15)8-12-16-10-6-3-4-7-11(10)17-12/h3-4,6-8,12H,2,5H2,1H3.
What are the key properties of 2-(2-nitropent-1-enyl)-1,3-benzodioxole?
2-(2-nitropent-1-enyl)-1,3-benzodioxole has a molecular weight of 235.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitropent-1-enyl)-1,3-benzodioxole is sourced from PubChem (CID 174394787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).