(Z)-but-2-enedioic acid;toluene;hydrochloride

C11H13ClO4 — CID 174592168

IUPAC(Z)-but-2-enedioic acid;toluene;hydrochloride
SMILESCc1ccccc1.Cl.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C7H8.C4H4O4.ClH/c1-7-5-3-2-4-6-7;5-3(6)1-2-4(7)8;/h2-6H,1H3;1-2H,(H,5,6)(H,7,8);1H/b;2-1-;
InChIKeyVCWUZYQRZGBLJA-FJOGWHKWSA-N
MW244.67 g/mol
LogP2.13
Rot. Bonds2

About (Z)-but-2-enedioic acid;toluene;hydrochloride

(Z)-but-2-enedioic acid;toluene;hydrochloride (PubChem CID 174592168) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;toluene;hydrochloride.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;toluene;hydrochloride
PubChem CID174592168
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name(Z)-but-2-enedioic acid;toluene;hydrochloride
SMILESCc1ccccc1.Cl.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C7H8.C4H4O4.ClH/c1-7-5-3-2-4-6-7;5-3(6)1-2-4(7)8;/h2-6H,1H3;1-2H,(H,5,6)(H,7,8);1H/b;2-1-;
InChIKeyVCWUZYQRZGBLJA-FJOGWHKWSA-N
XLogP2.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;toluene;hydrochloride?
The IUPAC name of (Z)-but-2-enedioic acid;toluene;hydrochloride (CID 174592168) is (Z)-but-2-enedioic acid;toluene;hydrochloride.
What is the SMILES notation for (Z)-but-2-enedioic acid;toluene;hydrochloride?
The canonical SMILES for (Z)-but-2-enedioic acid;toluene;hydrochloride is Cc1ccccc1.Cl.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;toluene;hydrochloride?
The InChIKey is VCWUZYQRZGBLJA-FJOGWHKWSA-N. The full InChI is InChI=1S/C7H8.C4H4O4.ClH/c1-7-5-3-2-4-6-7;5-3(6)1-2-4(7)8;/h2-6H,1H3;1-2H,(H,5,6)(H,7,8);1H/b;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;toluene;hydrochloride?
(Z)-but-2-enedioic acid;toluene;hydrochloride has a molecular weight of 244.67 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;toluene;hydrochloride is sourced from PubChem (CID 174592168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).