acetic acid;2,3-dichlorobenzonitrile

C9H7Cl2NO2 — CID 175302579

IUPACacetic acid;2,3-dichlorobenzonitrile
SMILESCC(=O)O.N#Cc1cccc(Cl)c1Cl
InChIInChI=1S/C7H3Cl2N.C2H4O2/c8-6-3-1-2-5(4-10)7(6)9;1-2(3)4/h1-3H;1H3,(H,3,4)
InChIKeyCCISTPJKMFGNHV-UHFFFAOYSA-N
MW232.07 g/mol
LogP2.96
Rot. Bonds

About acetic acid;2,3-dichlorobenzonitrile

acetic acid;2,3-dichlorobenzonitrile (PubChem CID 175302579) has the molecular formula C9H7Cl2NO2 and a molecular weight of 232.07 g/mol. Its IUPAC name is acetic acid;2,3-dichlorobenzonitrile.

Molecular Properties

Compound Nameacetic acid;2,3-dichlorobenzonitrile
PubChem CID175302579
Molecular FormulaC9H7Cl2NO2
Molecular Weight232.07 g/mol
Exact Mass230.99
IUPAC Nameacetic acid;2,3-dichlorobenzonitrile
SMILESCC(=O)O.N#Cc1cccc(Cl)c1Cl
InChIInChI=1S/C7H3Cl2N.C2H4O2/c8-6-3-1-2-5(4-10)7(6)9;1-2(3)4/h1-3H;1H3,(H,3,4)
InChIKeyCCISTPJKMFGNHV-UHFFFAOYSA-N
XLogP2.96
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.07
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze acetic acid;2,3-dichlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
N-(2,6-dicyanophenyl)acetamide
CID 151583122
(2R)-2-amino-2-(2-chloro-3-cyanophenyl)acetic acid
CID 130701472
2-chlorobenzonitrile
CID 139060041
5-acetyl-2,3-dichlorobenzonitrile
CID 171007860
2-[3-cyano-4-(2,3-dichlorophenyl)pyrrol-1-yl]propanoic acid
CID 69021835
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
2-chlorobenzonitrile;hydron
CID 131860473
6-chloro-7-oxocyclohepta-1,3,5-triene-1-carbonitrile
CID 45120034
calcium;acetic acid;1,2-dichloro-3-phenylbenzene;hydride
CID 174904130
3-chloro-2-methoxybenzonitrile
CID 82652815
2,3-dichloro-4-cyanobenzoic acid
CID 123228484

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,3-dichlorobenzonitrile?
The IUPAC name of acetic acid;2,3-dichlorobenzonitrile (CID 175302579) is acetic acid;2,3-dichlorobenzonitrile.
What is the SMILES notation for acetic acid;2,3-dichlorobenzonitrile?
The canonical SMILES for acetic acid;2,3-dichlorobenzonitrile is CC(=O)O.N#Cc1cccc(Cl)c1Cl.
What is the InChIKey of acetic acid;2,3-dichlorobenzonitrile?
The InChIKey is CCISTPJKMFGNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2N.C2H4O2/c8-6-3-1-2-5(4-10)7(6)9;1-2(3)4/h1-3H;1H3,(H,3,4).
What are the key properties of acetic acid;2,3-dichlorobenzonitrile?
acetic acid;2,3-dichlorobenzonitrile has a molecular weight of 232.07 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,3-dichlorobenzonitrile is sourced from PubChem (CID 175302579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).