(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid

C11H10ClNO6 — CID 162332923

IUPAC(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(O)Nc1cccc(Cl)c1
InChIInChI=1S/C7H6ClNO2.C4H4O4/c8-5-2-1-3-6(4-5)9-7(10)11;5-3(6)1-2-4(7)8/h1-4,9H,(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQPAISQJRPIWMNN-WLHGVMLRSA-N
MW287.66 g/mol
LogP2.14
Rot. Bonds3

About (E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid

(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid (PubChem CID 162332923) has the molecular formula C11H10ClNO6 and a molecular weight of 287.66 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid
PubChem CID162332923
Molecular FormulaC11H10ClNO6
Molecular Weight287.66 g/mol
Exact Mass287.02
IUPAC Name(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(O)Nc1cccc(Cl)c1
InChIInChI=1S/C7H6ClNO2.C4H4O4/c8-5-2-1-3-6(4-5)9-7(10)11;5-3(6)1-2-4(7)8/h1-4,9H,(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQPAISQJRPIWMNN-WLHGVMLRSA-N
XLogP2.14
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
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CID 87259063
N-(3-chlorophenyl)-N'-(3,5-dichlorophenyl)oxamide
CID 108516544
(3-chloroanilino)carbamic acid
CID 23031912
(E)-2-chloro-4-(3-chloroanilino)-4-oxobut-2-enoic acid
CID 169488723
methyl N-(3-chlorophenyl)carbamate
CID 16529
(3-chlorophenyl)carbamoyliminocarbamic acid
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CID 174624155

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid?
The IUPAC name of (E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid (CID 162332923) is (E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid?
The canonical SMILES for (E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid is O=C(O)/C=C/C(=O)O.O=C(O)Nc1cccc(Cl)c1.
What is the InChIKey of (E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid?
The InChIKey is QPAISQJRPIWMNN-WLHGVMLRSA-N. The full InChI is InChI=1S/C7H6ClNO2.C4H4O4/c8-5-2-1-3-6(4-5)9-7(10)11;5-3(6)1-2-4(7)8/h1-4,9H,(H,10,11);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid?
(E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid has a molecular weight of 287.66 g/mol, XLogP of 2.14, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(3-chlorophenyl)carbamic acid is sourced from PubChem (CID 162332923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).