(E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine)

C14H14Cl2N4O4 — CID 139060885

IUPAC(E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine)
SMILESNc1ccc(Cl)cn1.Nc1ccc(Cl)cn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C5H5ClN2.C4H4O4/c2*6-4-1-2-5(7)8-3-4;5-3(6)1-2-4(7)8/h2*1-3H,(H2,7,8);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyWIEXJTOTUCGRMC-WXXKFALUSA-N
MW373.20 g/mol
LogP2.35
Rot. Bonds2

About (E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine)

(E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine) (PubChem CID 139060885) has the molecular formula C14H14Cl2N4O4 and a molecular weight of 373.20 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine)
PubChem CID139060885
Molecular FormulaC14H14Cl2N4O4
Molecular Weight373.20 g/mol
Exact Mass372.04
IUPAC Name(E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine)
SMILESNc1ccc(Cl)cn1.Nc1ccc(Cl)cn1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C5H5ClN2.C4H4O4/c2*6-4-1-2-5(7)8-3-4;5-3(6)1-2-4(7)8/h2*1-3H,(H2,7,8);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyWIEXJTOTUCGRMC-WXXKFALUSA-N
XLogP2.35
TPSA152.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis(5-chloropyridin-2-yl)urea
CID 1077773
(Z)-3-(((5-chloropyridin-2-yl)amino)methylene)-6-methyl-2H-pyran-2,4(3H)-dione
CID 135488657
(E)-3-(5-Chloro-2-guanidino-pyridin-3-yl)-acrylic acid
CID 44298377
2-(5-Chloro-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid
CID 162666005
5-Chloro-N-(3-((5-chloro-2-pyridinyl)imino)-1-propenyl)-2-pyridinamine
CID 9556220
3-(5-Chloro-pyridin-2-ylamino)-propionic acid
CID 1084926
3-[5-Chloro-2-(diaminomethylideneamino)-3-pyridinyl]prop-2-enoic acid
CID 49823365
1-(5-Chloro-3-deuterio-2-pyridinyl)guanidine;2,2,2-trifluoroacetic acid
CID 176541061
4-(2-Amino-5-chloropyridin-1-ium-1-yl)oxy-4-oxobutanoic acid
CID 90994908
Bis(2-aminopyridinium) maleate
CID 129772008
Bis(2-aminopyridinium) fumarate-fumaric acid (1/1)
CID 139059223
2,2'-Dipyridylamine-fumaric acid (1/1)
CID 139063797

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine)?
The IUPAC name of (E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine) (CID 139060885) is (E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine) is Nc1ccc(Cl)cn1.Nc1ccc(Cl)cn1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine)?
The InChIKey is WIEXJTOTUCGRMC-WXXKFALUSA-N. The full InChI is InChI=1S/2C5H5ClN2.C4H4O4/c2*6-4-1-2-5(7)8-3-4;5-3(6)1-2-4(7)8/h2*1-3H,(H2,7,8);1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine)?
(E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine) has a molecular weight of 373.20 g/mol, XLogP of 2.35, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(5-chloropyridin-2-amine) is sourced from PubChem (CID 139060885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).