(2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate

C16H17NO2 — CID 3015821

IUPAC(2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate
SMILESCc1ccccc1OC(=O)c1cncc(C(C)C)c1
InChIInChI=1S/C16H17NO2/c1-11(2)13-8-14(10-17-9-13)16(18)19-15-7-5-4-6-12(15)3/h4-11H,1-3H3
InChIKeyVRPOHNIUZNPLGZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.73
Rot. Bonds3

About (2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate

(2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate (PubChem CID 3015821) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate
PubChem CID3015821
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate
SMILESCc1ccccc1OC(=O)c1cncc(C(C)C)c1
InChIInChI=1S/C16H17NO2/c1-11(2)13-8-14(10-17-9-13)16(18)19-15-7-5-4-6-12(15)3/h4-11H,1-3H3
InChIKeyVRPOHNIUZNPLGZ-UHFFFAOYSA-N
XLogP3.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methylphenyl) 1-methylpyrazole-4-carboxylate
CID 78817311
(2-methylphenyl) 3-bromobenzoate
CID 530789
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
N,N-dimethyl-5-propan-2-ylpyridine-3-carboxamide
CID 59135268
(2,6-dimethylphenyl) 5-bromopyridine-3-carboxylate
CID 8765718
(2-methylphenyl) N-(1-hydroxyethyl)carbamate
CID 175546454
(2-methylphenyl) 4-ethenylbenzoate
CID 101047505
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524
(2-phenylphenyl) 5-bromopyridine-3-carboxylate
CID 2402613
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
(2-ethoxyphenyl) 4-propan-2-ylbenzoate
CID 1406532
2-(2-methylphenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43413186

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of (2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate (CID 3015821) is (2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for (2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for (2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate is Cc1ccccc1OC(=O)c1cncc(C(C)C)c1.
What is the InChIKey of (2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate?
The InChIKey is VRPOHNIUZNPLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-11(2)13-8-14(10-17-9-13)16(18)19-15-7-5-4-6-12(15)3/h4-11H,1-3H3.
What are the key properties of (2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate?
(2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 5-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 3015821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).