2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile

C18H19NO2 — CID 160621649

IUPAC2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
SMILESCc1ccc(C)c(C#N)c1.Cc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C9H9N.C9H10O2/c1-7-3-4-8(2)9(5-7)6-10;1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3;3-5H,1-2H3,(H,10,11)
InChIKeyRGTXCBDJCJZIJH-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.18
Rot. Bonds1

About 2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile

2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile (PubChem CID 160621649) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile.

Molecular Properties

Compound Name2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
PubChem CID160621649
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
SMILESCc1ccc(C)c(C#N)c1.Cc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C9H9N.C9H10O2/c1-7-3-4-8(2)9(5-7)6-10;1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3;3-5H,1-2H3,(H,10,11)
InChIKeyRGTXCBDJCJZIJH-UHFFFAOYSA-N
XLogP4.18
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyano-5-methylbenzoic acid
CID 66570727
3-cyano-4-methylbenzoic acid
CID 10012188
3-cyano-5-methyl-2-nitrobenzoic acid
CID 131609578
2-(4-bromo-2-cyanoanilino)-5-methylbenzoic acid
CID 82703669
3-cyano-2-(hydroxymethyl)-5-methylbenzoic acid
CID 130981030
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
5-[(2,5-dimethylbenzoyl)amino]-2-methylbenzoic acid
CID 63653663
5-(5-cyanothiophen-2-yl)-2-methylbenzoic acid
CID 65309109
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920
5-methyl-2-propanoylbenzonitrile
CID 131190087
5-cyano-4-ethyl-2-methylbenzoic acid
CID 130892603
5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid
CID 114892333

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile?
The IUPAC name of 2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile (CID 160621649) is 2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile.
What is the SMILES notation for 2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile?
The canonical SMILES for 2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile is Cc1ccc(C)c(C#N)c1.Cc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile?
The InChIKey is RGTXCBDJCJZIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C9H10O2/c1-7-3-4-8(2)9(5-7)6-10;1-6-3-4-7(2)8(5-6)9(10)11/h3-5H,1-2H3;3-5H,1-2H3,(H,10,11).
What are the key properties of 2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile?
2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile has a molecular weight of 281.36 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile is sourced from PubChem (CID 160621649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).