5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate

C13H13NO3 — CID 70012438

IUPAC5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate
SMILESN#Cc1cccc(CC=CCCOC(=O)O)c1
InChIInChI=1S/C13H13NO3/c14-10-12-7-4-6-11(9-12)5-2-1-3-8-17-13(15)16/h1-2,4,6-7,9H,3,5,8H2,(H,15,16)
InChIKeyVBJLRJBFQVCDLQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.74
Rot. Bonds5

About 5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate

5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate (PubChem CID 70012438) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate.

Molecular Properties

Compound Name5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate
PubChem CID70012438
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate
SMILESN#Cc1cccc(CC=CCCOC(=O)O)c1
InChIInChI=1S/C13H13NO3/c14-10-12-7-4-6-11(9-12)5-2-1-3-8-17-13(15)16/h1-2,4,6-7,9H,3,5,8H2,(H,15,16)
InChIKeyVBJLRJBFQVCDLQ-UHFFFAOYSA-N
XLogP2.74
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-(3-cyanophenyl)acetate
CID 166304182
3-[(2E)-3-phenylpenta-2,4-dienyl]benzonitrile
CID 144956921
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate
CID 82177663
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
3-(hydrazinylmethyl)benzonitrile;2,2,2-trifluoroacetic acid
CID 68662259
4-(3-cyanophenyl)-2-methylidenebutanoic acid
CID 68515092

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate?
The IUPAC name of 5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate (CID 70012438) is 5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate.
What is the SMILES notation for 5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate?
The canonical SMILES for 5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate is N#Cc1cccc(CC=CCCOC(=O)O)c1.
What is the InChIKey of 5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate?
The InChIKey is VBJLRJBFQVCDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c14-10-12-7-4-6-11(9-12)5-2-1-3-8-17-13(15)16/h1-2,4,6-7,9H,3,5,8H2,(H,15,16).
What are the key properties of 5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate?
5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate has a molecular weight of 231.25 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenyl)pent-3-enyl hydrogen carbonate is sourced from PubChem (CID 70012438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).