1-(2,4-dinitrophenyl)but-3-en-1-ol

C10H10N2O5 — CID 10681381

IUPAC1-(2,4-dinitrophenyl)but-3-en-1-ol
SMILESC=CCC(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O5/c1-2-3-10(13)8-5-4-7(11(14)15)6-9(8)12(16)17/h2,4-6,10,13H,1,3H2
InChIKeyVAAKFDXBDLNRTK-UHFFFAOYSA-N
MW238.20 g/mol
LogP2.11
Rot. Bonds5

About 1-(2,4-dinitrophenyl)but-3-en-1-ol

1-(2,4-dinitrophenyl)but-3-en-1-ol (PubChem CID 10681381) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)but-3-en-1-ol.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)but-3-en-1-ol
PubChem CID10681381
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name1-(2,4-dinitrophenyl)but-3-en-1-ol
SMILESC=CCC(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O5/c1-2-3-10(13)8-5-4-7(11(14)15)6-9(8)12(16)17/h2,4-6,10,13H,1,3H2
InChIKeyVAAKFDXBDLNRTK-UHFFFAOYSA-N
XLogP2.11
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,4-dinitro-1-pent-4-en-2-ylbenzene
CID 101449695
2-(2,4-dinitrophenyl)-2-hydroxyacetic acid
CID 166610284
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
2-[(2,4-dinitrophenyl)-hydroxymethyl]prop-2-enoic acid
CID 87543788
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317
(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747
1-[(1S,2R)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 99844691
1-[(1S,2R)-1,2-dibromo-2-[4-[(1R,2S)-1,2-dibromo-2-(2,4-dinitrophenyl)ethyl]phenyl]ethyl]-2,4-dinitrobenzene
CID 100805136
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
1-[(E)-3-methylhex-4-en-2-yl]-2,4-dinitrobenzene
CID 101449692

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)but-3-en-1-ol?
The IUPAC name of 1-(2,4-dinitrophenyl)but-3-en-1-ol (CID 10681381) is 1-(2,4-dinitrophenyl)but-3-en-1-ol.
What is the SMILES notation for 1-(2,4-dinitrophenyl)but-3-en-1-ol?
The canonical SMILES for 1-(2,4-dinitrophenyl)but-3-en-1-ol is C=CCC(O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitrophenyl)but-3-en-1-ol?
The InChIKey is VAAKFDXBDLNRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-2-3-10(13)8-5-4-7(11(14)15)6-9(8)12(16)17/h2,4-6,10,13H,1,3H2.
What are the key properties of 1-(2,4-dinitrophenyl)but-3-en-1-ol?
1-(2,4-dinitrophenyl)but-3-en-1-ol has a molecular weight of 238.20 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)but-3-en-1-ol is sourced from PubChem (CID 10681381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).