5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile

C11H8ClNO3 — CID 171016520

IUPAC5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile
SMILESCOc1cc(C(=O)CCl)cc(C#N)c1C=O
InChIInChI=1S/C11H8ClNO3/c1-16-11-3-7(10(15)4-12)2-8(5-13)9(11)6-14/h2-3,6H,4H2,1H3
InChIKeyYSHXLNSTCGAVJA-UHFFFAOYSA-N
MW237.64 g/mol
LogP1.80
Rot. Bonds4

About 5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile

5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile (PubChem CID 171016520) has the molecular formula C11H8ClNO3 and a molecular weight of 237.64 g/mol. Its IUPAC name is 5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile.

Molecular Properties

Compound Name5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile
PubChem CID171016520
Molecular FormulaC11H8ClNO3
Molecular Weight237.64 g/mol
Exact Mass237.02
IUPAC Name5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile
SMILESCOc1cc(C(=O)CCl)cc(C#N)c1C=O
InChIInChI=1S/C11H8ClNO3/c1-16-11-3-7(10(15)4-12)2-8(5-13)9(11)6-14/h2-3,6H,4H2,1H3
InChIKeyYSHXLNSTCGAVJA-UHFFFAOYSA-N
XLogP1.80
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.64
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2-formyl-3-methoxybenzonitrile
CID 171013495
3-(2-chloroacetyl)-2-formyl-5-methoxybenzonitrile
CID 171016296
3-(2-chloroacetyl)-5-formyl-2-methoxybenzonitrile
CID 171016592
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
4-(2-chloroacetyl)-2-iodo-5-methoxybenzonitrile
CID 171025443
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
CID 171013240
2-chloro-1-(3-chloro-4-hydroxy-5-methoxyphenyl)ethanone
CID 82632368
5-(2-bromoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 171021227
5-(2-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522
2-formyl-3-methoxybenzonitrile
CID 122401577
1-(4-bromo-3-hydroxy-5-methoxyphenyl)-2-chloroethanone
CID 171006836
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile?
The IUPAC name of 5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile (CID 171016520) is 5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile.
What is the SMILES notation for 5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile?
The canonical SMILES for 5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile is COc1cc(C(=O)CCl)cc(C#N)c1C=O.
What is the InChIKey of 5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile?
The InChIKey is YSHXLNSTCGAVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3/c1-16-11-3-7(10(15)4-12)2-8(5-13)9(11)6-14/h2-3,6H,4H2,1H3.
What are the key properties of 5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile?
5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile has a molecular weight of 237.64 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroacetyl)-2-formyl-3-methoxybenzonitrile is sourced from PubChem (CID 171016520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).