4-(3-methyl-5-nitrophenyl)but-3-en-1-ol

C11H13NO3 — CID 170477002

IUPAC4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
SMILESCc1cc(C=CCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO3/c1-9-6-10(4-2-3-5-13)8-11(7-9)12(14)15/h2,4,6-8,13H,3,5H2,1H3
InChIKeyPMASKZXMJZYWJY-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.30
Rot. Bonds4

About 4-(3-methyl-5-nitrophenyl)but-3-en-1-ol

4-(3-methyl-5-nitrophenyl)but-3-en-1-ol (PubChem CID 170477002) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-(3-methyl-5-nitrophenyl)but-3-en-1-ol.

Molecular Properties

Compound Name4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
PubChem CID170477002
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-(3-methyl-5-nitrophenyl)but-3-en-1-ol
SMILESCc1cc(C=CCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO3/c1-9-6-10(4-2-3-5-13)8-11(7-9)12(14)15/h2,4,6-8,13H,3,5H2,1H3
InChIKeyPMASKZXMJZYWJY-UHFFFAOYSA-N
XLogP2.30
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.30
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'}

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Related Compounds

3-(3-methyl-5-nitrophenyl)prop-2-en-1-ol
CID 169453704
(3-methyl-5-nitrophenyl)methanol
CID 14033015
1-(3-azidoprop-1-enyl)-3-methyl-5-nitrobenzene
CID 169462162
4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol
CID 170477214
1,3-dinitro-5-[(E)-octadec-1-enyl]benzene
CID 11395996
methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
CID 170477519
(E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol
CID 91679783
3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde
CID 170498120
N-[4-(3-formyl-5-nitrophenyl)but-3-enyl]acetamide
CID 170489364
(3-methyl-5-nitrophenyl)methanesulfonic acid
CID 156806193
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806
3-nitro-5-(4-sulfanylbut-1-enyl)benzamide
CID 170479201

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-nitrophenyl)but-3-en-1-ol?
The IUPAC name of 4-(3-methyl-5-nitrophenyl)but-3-en-1-ol (CID 170477002) is 4-(3-methyl-5-nitrophenyl)but-3-en-1-ol.
What is the SMILES notation for 4-(3-methyl-5-nitrophenyl)but-3-en-1-ol?
The canonical SMILES for 4-(3-methyl-5-nitrophenyl)but-3-en-1-ol is Cc1cc(C=CCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-methyl-5-nitrophenyl)but-3-en-1-ol?
The InChIKey is PMASKZXMJZYWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-9-6-10(4-2-3-5-13)8-11(7-9)12(14)15/h2,4,6-8,13H,3,5H2,1H3.
What are the key properties of 4-(3-methyl-5-nitrophenyl)but-3-en-1-ol?
4-(3-methyl-5-nitrophenyl)but-3-en-1-ol has a molecular weight of 207.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-nitrophenyl)but-3-en-1-ol is sourced from PubChem (CID 170477002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).