(E)-1-(2-isocyanophenyl)pent-3-en-2-ol

C12H13NO — CID 130127383

IUPAC(E)-1-(2-isocyanophenyl)pent-3-en-2-ol
SMILES[C-]#[N+]c1ccccc1CC(O)/C=C/C
InChIInChI=1S/C12H13NO/c1-3-6-11(14)9-10-7-4-5-8-12(10)13-2/h3-8,11,14H,9H2,1H3/b6-3+
InChIKeyCILMNDTTZMCLOA-ZZXKWVIFSA-N
MW187.24 g/mol
LogP2.72
Rot. Bonds3

About (E)-1-(2-isocyanophenyl)pent-3-en-2-ol

(E)-1-(2-isocyanophenyl)pent-3-en-2-ol (PubChem CID 130127383) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (E)-1-(2-isocyanophenyl)pent-3-en-2-ol.

Molecular Properties

Compound Name(E)-1-(2-isocyanophenyl)pent-3-en-2-ol
PubChem CID130127383
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(E)-1-(2-isocyanophenyl)pent-3-en-2-ol
SMILES[C-]#[N+]c1ccccc1CC(O)/C=C/C
InChIInChI=1S/C12H13NO/c1-3-6-11(14)9-10-7-4-5-8-12(10)13-2/h3-8,11,14H,9H2,1H3/b6-3+
InChIKeyCILMNDTTZMCLOA-ZZXKWVIFSA-N
XLogP2.72
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Aminobenzyl alcohol
CID 21439
1-(3-Aminophenyl)ethanol
CID 222461
1-(2-Amino-3-methylphenyl)ethan-1-ol
CID 102330434
o-Aminophenethyl alcohol
CID 79282
1-(2-Nitrophenyl)ethanol
CID 97851
2-Aminobenzhydrol
CID 270810
4-Amino-alpha-methylbenzenemethanol
CID 85753
2-Amino-alpha-methylbenzenemethanol
CID 112058
(3-Amino-2-methylphenyl)methanol
CID 577175
(3-Amino-4-methylphenyl)methanol
CID 586243
(1S)-1-(2-nitrophenyl)ethan-1-ol
CID 11378712
2-(2-Methoxyethyl)aniline
CID 15208917

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-isocyanophenyl)pent-3-en-2-ol?
The IUPAC name of (E)-1-(2-isocyanophenyl)pent-3-en-2-ol (CID 130127383) is (E)-1-(2-isocyanophenyl)pent-3-en-2-ol.
What is the SMILES notation for (E)-1-(2-isocyanophenyl)pent-3-en-2-ol?
The canonical SMILES for (E)-1-(2-isocyanophenyl)pent-3-en-2-ol is [C-]#[N+]c1ccccc1CC(O)/C=C/C.
What is the InChIKey of (E)-1-(2-isocyanophenyl)pent-3-en-2-ol?
The InChIKey is CILMNDTTZMCLOA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-6-11(14)9-10-7-4-5-8-12(10)13-2/h3-8,11,14H,9H2,1H3/b6-3+.
What are the key properties of (E)-1-(2-isocyanophenyl)pent-3-en-2-ol?
(E)-1-(2-isocyanophenyl)pent-3-en-2-ol has a molecular weight of 187.24 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-isocyanophenyl)pent-3-en-2-ol is sourced from PubChem (CID 130127383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).