methyl 5-(3-chloropropanoyl)-2-cyanobenzoate

C12H10ClNO3 — CID 134649390

IUPACmethyl 5-(3-chloropropanoyl)-2-cyanobenzoate
SMILESCOC(=O)c1cc(C(=O)CCCl)ccc1C#N
InChIInChI=1S/C12H10ClNO3/c1-17-12(16)10-6-8(11(15)4-5-13)2-3-9(10)7-14/h2-3,6H,4-5H2,1H3
InChIKeyPMIKHVCQMWTATK-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.16
Rot. Bonds4

About methyl 5-(3-chloropropanoyl)-2-cyanobenzoate

methyl 5-(3-chloropropanoyl)-2-cyanobenzoate (PubChem CID 134649390) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl 5-(3-chloropropanoyl)-2-cyanobenzoate.

Molecular Properties

Compound Namemethyl 5-(3-chloropropanoyl)-2-cyanobenzoate
PubChem CID134649390
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Namemethyl 5-(3-chloropropanoyl)-2-cyanobenzoate
SMILESCOC(=O)c1cc(C(=O)CCCl)ccc1C#N
InChIInChI=1S/C12H10ClNO3/c1-17-12(16)10-6-8(11(15)4-5-13)2-3-9(10)7-14/h2-3,6H,4-5H2,1H3
InChIKeyPMIKHVCQMWTATK-UHFFFAOYSA-N
XLogP2.16
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(3-chloropropanoyl)benzoate
CID 134649714
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
methyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134648235
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 3-amino-4-(3-chloropropanoyl)benzoate
CID 134648540
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134641816
methyl 3-(chloromethyl)-4-cyano-2-sulfanylbenzoate
CID 134646409
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336300

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chloropropanoyl)-2-cyanobenzoate?
The IUPAC name of methyl 5-(3-chloropropanoyl)-2-cyanobenzoate (CID 134649390) is methyl 5-(3-chloropropanoyl)-2-cyanobenzoate.
What is the SMILES notation for methyl 5-(3-chloropropanoyl)-2-cyanobenzoate?
The canonical SMILES for methyl 5-(3-chloropropanoyl)-2-cyanobenzoate is COC(=O)c1cc(C(=O)CCCl)ccc1C#N.
What is the InChIKey of methyl 5-(3-chloropropanoyl)-2-cyanobenzoate?
The InChIKey is PMIKHVCQMWTATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-17-12(16)10-6-8(11(15)4-5-13)2-3-9(10)7-14/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 5-(3-chloropropanoyl)-2-cyanobenzoate?
methyl 5-(3-chloropropanoyl)-2-cyanobenzoate has a molecular weight of 251.67 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chloropropanoyl)-2-cyanobenzoate is sourced from PubChem (CID 134649390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).