(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol

C11H13NO4 — CID 101169098

IUPAC(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
SMILESC=C(C[C@H](O)c1cccc([N+](=O)[O-])c1)OC
InChIInChI=1S/C11H13NO4/c1-8(16-2)6-11(13)9-4-3-5-10(7-9)12(14)15/h3-5,7,11,13H,1,6H2,2H3/t11-/m0/s1
InChIKeyLRTKZDZMRCEXMN-NSHDSACASA-N
MW223.23 g/mol
LogP2.18
Rot. Bonds5

About (1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol

(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol (PubChem CID 101169098) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
PubChem CID101169098
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
SMILESC=C(C[C@H](O)c1cccc([N+](=O)[O-])c1)OC
InChIInChI=1S/C11H13NO4/c1-8(16-2)6-11(13)9-4-3-5-10(7-9)12(14)15/h3-5,7,11,13H,1,6H2,2H3/t11-/m0/s1
InChIKeyLRTKZDZMRCEXMN-NSHDSACASA-N
XLogP2.18
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
CID 7334170
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2900200
methyl 3-(3-nitrophenyl)-4-oxobutanoate
CID 102330966
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol?
The IUPAC name of (1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol (CID 101169098) is (1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol.
What is the SMILES notation for (1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol?
The canonical SMILES for (1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol is C=C(C[C@H](O)c1cccc([N+](=O)[O-])c1)OC.
What is the InChIKey of (1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol?
The InChIKey is LRTKZDZMRCEXMN-NSHDSACASA-N. The full InChI is InChI=1S/C11H13NO4/c1-8(16-2)6-11(13)9-4-3-5-10(7-9)12(14)15/h3-5,7,11,13H,1,6H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol?
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol has a molecular weight of 223.23 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol is sourced from PubChem (CID 101169098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).