CID 122385782

C14H19NO3+ — CID 122385782

IUPAC—
SMILESC[O+]c1ccc(C(=O)ONC2CCCCC2)cc1
InChIInChI=1S/C14H19NO3/c1-17-13-9-7-11(8-10-13)14(16)18-15-12-5-3-2-4-6-12/h7-10,12,15H,2-6H2,1H3/q+1
InChIKeyYYHDZRIKUXNAMB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.69
Rot. Bonds4

About CID 122385782

CID 122385782 (PubChem CID 122385782) has the molecular formula C14H19NO3+ and a molecular weight of 249.31 g/mol.

Molecular Properties

Compound NameCID 122385782
PubChem CID122385782
Molecular FormulaC14H19NO3+
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name—
SMILESC[O+]c1ccc(C(=O)ONC2CCCCC2)cc1
InChIInChI=1S/C14H19NO3/c1-17-13-9-7-11(8-10-13)14(16)18-15-12-5-3-2-4-6-12/h7-10,12,15H,2-6H2,1H3/q+1
InChIKeyYYHDZRIKUXNAMB-UHFFFAOYSA-N
XLogP2.69
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(cyclohexylamino) 3-nitrobenzoate
CID 87667108
(cyclohexylamino) 2-fluorobenzoate
CID 144857629
(cyclohexylamino) 2,2-dimethylpropanoate;hydrate
CID 174795169
sodium;(cyclohexylamino) acetate;hydride
CID 174740785
2-(cyclohexylamino)oxy-2-oxoacetic acid
CID 174869598
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 46790669
sodium;bis(cyclohexylamino) carbonate;benzoate
CID 175308886
(cyclopentylamino) hydrogen carbonate
CID 150964345
cyclohexylmethanediol;4-methoxycarbonylbenzoic acid
CID 175571680
N-cyclohexyl-2-(4-methoxyphenyl)-2-oxoacetamide
CID 11414317
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
methyl 4-[(R)-amino(cyclohexyl)methyl]benzoate
CID 171212686

Frequently Asked Questions

What is the IUPAC name of CID 122385782?
The IUPAC name of CID 122385782 (CID 122385782) is not available.
What is the SMILES notation for CID 122385782?
The canonical SMILES for CID 122385782 is C[O+]c1ccc(C(=O)ONC2CCCCC2)cc1.
What is the InChIKey of CID 122385782?
The InChIKey is YYHDZRIKUXNAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-17-13-9-7-11(8-10-13)14(16)18-15-12-5-3-2-4-6-12/h7-10,12,15H,2-6H2,1H3/q+1.
What are the key properties of CID 122385782?
CID 122385782 has a molecular weight of 249.31 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122385782 is sourced from PubChem (CID 122385782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).