2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine

C32H47ClN2O — CID 143704319

IUPAC2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine
SMILESCC(C)C1CCN(C)C1.CCc1ccccc1C.Cc1ccc(C#N)c(Cl)c1.O=CC1CCCCC1
InChIInChI=1S/C9H12.C8H6ClN.C8H17N.C7H12O/c1-3-9-7-5-4-6-8(9)2;1-6-2-3-7(5-10)8(9)4-6;1-7(2)8-4-5-9(3)6-8;8-6-7-4-2-1-3-5-7/h4-7H,3H2,1-2H3;2-4H,1H3;7-8H,4-6H2,1-3H3;6-7H,1-5H2
InChIKeyYABSQJKTXPNWNX-UHFFFAOYSA-N
MW511.19 g/mol
LogP8.44
Rot. Bonds3

About 2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine

2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine (PubChem CID 143704319) has the molecular formula C32H47ClN2O and a molecular weight of 511.19 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine
PubChem CID143704319
Molecular FormulaC32H47ClN2O
Molecular Weight511.19 g/mol
Exact Mass510.34
IUPAC Name2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine
SMILESCC(C)C1CCN(C)C1.CCc1ccccc1C.Cc1ccc(C#N)c(Cl)c1.O=CC1CCCCC1
InChIInChI=1S/C9H12.C8H6ClN.C8H17N.C7H12O/c1-3-9-7-5-4-6-8(9)2;1-6-2-3-7(5-10)8(9)4-6;1-7(2)8-4-5-9(3)6-8;8-6-7-4-2-1-3-5-7/h4-7H,3H2,1-2H3;2-4H,1H3;7-8H,4-6H2,1-3H3;6-7H,1-5H2
InChIKeyYABSQJKTXPNWNX-UHFFFAOYSA-N
XLogP8.44
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.19
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine?
The IUPAC name of 2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine (CID 143704319) is 2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine is CC(C)C1CCN(C)C1.CCc1ccccc1C.Cc1ccc(C#N)c(Cl)c1.O=CC1CCCCC1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine?
The InChIKey is YABSQJKTXPNWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H6ClN.C8H17N.C7H12O/c1-3-9-7-5-4-6-8(9)2;1-6-2-3-7(5-10)8(9)4-6;1-7(2)8-4-5-9(3)6-8;8-6-7-4-2-1-3-5-7/h4-7H,3H2,1-2H3;2-4H,1H3;7-8H,4-6H2,1-3H3;6-7H,1-5H2.
What are the key properties of 2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine?
2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine has a molecular weight of 511.19 g/mol, XLogP of 8.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine is sourced from PubChem (CID 143704319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).