6-cyanoheptanoyl chloride

C8H12ClNO — CID 139997350

IUPAC6-cyanoheptanoyl chloride
SMILESCC(C#N)CCCCC(=O)Cl
InChIInChI=1S/C8H12ClNO/c1-7(6-10)4-2-3-5-8(9)11/h7H,2-5H2,1H3
InChIKeyZQFBMFRJDNFLSW-UHFFFAOYSA-N
MW173.64 g/mol
LogP2.47
Rot. Bonds5

About 6-cyanoheptanoyl chloride

6-cyanoheptanoyl chloride (PubChem CID 139997350) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 6-cyanoheptanoyl chloride.

Molecular Properties

Compound Name6-cyanoheptanoyl chloride
PubChem CID139997350
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name6-cyanoheptanoyl chloride
SMILESCC(C#N)CCCCC(=O)Cl
InChIInChI=1S/C8H12ClNO/c1-7(6-10)4-2-3-5-8(9)11/h7H,2-5H2,1H3
InChIKeyZQFBMFRJDNFLSW-UHFFFAOYSA-N
XLogP2.47
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Cyanopentanoyl chloride
CID 22607005
Cyanopentanoyl chloride
CID 88622831
4-Cyanocyclohexane-1-carbonyl chloride
CID 12653192
2-Cyano-2-methylhexanoyl chloride
CID 14495736
5-Cyano-2,2-dimethyl-pentanoyl chloride
CID 59540530
1-Cyanohexane-1,3,5-tricarbonyl chloride
CID 87919993
1-Cyanocyclohexane-1-carbonyl chloride
CID 88639558
(2R)-2-cyanohexanoyl chloride
CID 90385691
3-Cyanocyclohexane-1-carbonyl chloride
CID 132059446
5-Cyanohexanoyl chloride
CID 141062136
7-Cyanooctanoyl chloride
CID 141062137
4-(Cyanomethyl)cyclohexane-1-carbonyl chloride
CID 149240223

Frequently Asked Questions

What is the IUPAC name of 6-cyanoheptanoyl chloride?
The IUPAC name of 6-cyanoheptanoyl chloride (CID 139997350) is 6-cyanoheptanoyl chloride.
What is the SMILES notation for 6-cyanoheptanoyl chloride?
The canonical SMILES for 6-cyanoheptanoyl chloride is CC(C#N)CCCCC(=O)Cl.
What is the InChIKey of 6-cyanoheptanoyl chloride?
The InChIKey is ZQFBMFRJDNFLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-7(6-10)4-2-3-5-8(9)11/h7H,2-5H2,1H3.
What are the key properties of 6-cyanoheptanoyl chloride?
6-cyanoheptanoyl chloride has a molecular weight of 173.64 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyanoheptanoyl chloride is sourced from PubChem (CID 139997350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).