2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol

C12H11NO3 — CID 173438756

IUPAC2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol
SMILESC#CC(O)C(C)=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO3/c1-3-12(14)9(2)7-10-5-4-6-11(8-10)13(15)16/h1,4-8,12,14H,2H3
InChIKeyZPMBDMSWKDBWGI-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.99
Rot. Bonds3

About 2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol

2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol (PubChem CID 173438756) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol.

Molecular Properties

Compound Name2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol
PubChem CID173438756
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol
SMILESC#CC(O)C(C)=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO3/c1-3-12(14)9(2)7-10-5-4-6-11(8-10)13(15)16/h1,4-8,12,14H,2H3
InChIKeyZPMBDMSWKDBWGI-UHFFFAOYSA-N
XLogP1.99
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methyl-4-(3-nitrophenyl)but-3-en-2-ol
CID 103091267
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
(Z)-2-methyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 102180856
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(E)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
(Z)-1-(diethylamino)-2-(3-nitrophenyl)ethenol
CID 139242791
4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane
CID 85382158
4-(3-nitrophenyl)-3-pyrimidin-2-ylbut-3-en-2-one
CID 54092816
N-methyl-1-(3-nitrophenyl)methanimine oxide
CID 4640980
N-hydroxy-1-(3-nitrophenyl)methanimine oxide
CID 12527293
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol?
The IUPAC name of 2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol (CID 173438756) is 2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol.
What is the SMILES notation for 2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol?
The canonical SMILES for 2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol is C#CC(O)C(C)=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol?
The InChIKey is ZPMBDMSWKDBWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-3-12(14)9(2)7-10-5-4-6-11(8-10)13(15)16/h1,4-8,12,14H,2H3.
What are the key properties of 2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol?
2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol has a molecular weight of 217.22 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-nitrophenyl)pent-1-en-4-yn-3-ol is sourced from PubChem (CID 173438756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).