1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid

C12H15ClO4 — CID 174884619

IUPAC1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
SMILESCCCCl.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C3H7Cl/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-3-4/h2-4H,1H3,(H,10,11)(H,12,13);2-3H2,1H3
InChIKeyZUUKZBRZXSLSPW-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.03
Rot. Bonds3

About 1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid

1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174884619) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
PubChem CID174884619
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
SMILESCCCCl.Cc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C9H8O4.C3H7Cl/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-3-4/h2-4H,1H3,(H,10,11)(H,12,13);2-3H2,1H3
InChIKeyZUUKZBRZXSLSPW-UHFFFAOYSA-N
XLogP3.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid 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

2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
2-methylbenzene-1,3-dicarboxylic acid;pent-1-en-1-ol
CID 158390128
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
dodecylbenzene;2-methylbenzene-1,3-dicarboxylic acid
CID 174759493
2-methylbenzene-1,3-dicarboxylic acid;pentadecanal
CID 174250135
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181

Frequently Asked Questions

What is the IUPAC name of 1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid (CID 174884619) is 1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid is CCCCl.Cc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is ZUUKZBRZXSLSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C3H7Cl/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;1-2-3-4/h2-4H,1H3,(H,10,11)(H,12,13);2-3H2,1H3.
What are the key properties of 1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid?
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 258.70 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174884619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).