4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol

C11H13NO4 — CID 170477231

IUPAC4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
SMILESCOc1ccc(C=CCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4/c1-16-10-6-5-9(4-2-3-7-13)11(8-10)12(14)15/h2,4-6,8,13H,3,7H2,1H3
InChIKeyIUQSFIBHKJHVEX-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.00
Rot. Bonds5

About 4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol

4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol (PubChem CID 170477231) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol.

Molecular Properties

Compound Name4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
PubChem CID170477231
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
SMILESCOc1ccc(C=CCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO4/c1-16-10-6-5-9(4-2-3-7-13)11(8-10)12(14)15/h2,4-6,8,13H,3,7H2,1H3
InChIKeyIUQSFIBHKJHVEX-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 51
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

1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
CID 68696051
1-[4-(4-hydroxybut-1-enyl)-3-nitrophenyl]ethanone
CID 170477451
(E)-3-(5-methoxy-2-nitrophenyl)prop-2-en-1-ol
CID 101211674
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
1-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 25050646
tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468181
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 170477477
1-[2-(2-bromophenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 53434856
[2-(hydroxymethyl)-3-methoxy-5-[2-(4-methoxy-2-nitrophenyl)ethenyl]phenyl]methanol
CID 123338497
(E)-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-enoic acid
CID 66774250
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
4-(5-methoxy-2-nitrophenyl)but-3-enenitrile
CID 170800807

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol?
The IUPAC name of 4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol (CID 170477231) is 4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol.
What is the SMILES notation for 4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol?
The canonical SMILES for 4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol is COc1ccc(C=CCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol?
The InChIKey is IUQSFIBHKJHVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-16-10-6-5-9(4-2-3-7-13)11(8-10)12(14)15/h2,4-6,8,13H,3,7H2,1H3.
What are the key properties of 4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol?
4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol has a molecular weight of 223.23 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol is sourced from PubChem (CID 170477231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).