bis(azepin-2-one);bis((E)-but-2-enedioic acid)

C20H18N2O10 — CID 67657708

IUPACbis(azepin-2-one);bis((E)-but-2-enedioic acid)
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=c1cccccn1.O=c1cccccn1
InChIInChI=1S/2C6H5NO.2C4H4O4/c2*8-6-4-2-1-3-5-7-6;2*5-3(6)1-2-4(7)8/h2*1-5H;2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+
InChIKeyIFMFXUZLMZADBW-LVEGOFJQSA-N
MW446.37 g/mol
LogP0.31
Rot. Bonds4

About bis(azepin-2-one);bis((E)-but-2-enedioic acid)

bis(azepin-2-one);bis((E)-but-2-enedioic acid) (PubChem CID 67657708) has the molecular formula C20H18N2O10 and a molecular weight of 446.37 g/mol. Its IUPAC name is bis(azepin-2-one);bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Namebis(azepin-2-one);bis((E)-but-2-enedioic acid)
PubChem CID67657708
Molecular FormulaC20H18N2O10
Molecular Weight446.37 g/mol
Exact Mass446.10
IUPAC Namebis(azepin-2-one);bis((E)-but-2-enedioic acid)
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=c1cccccn1.O=c1cccccn1
InChIInChI=1S/2C6H5NO.2C4H4O4/c2*8-6-4-2-1-3-5-7-6;2*5-3(6)1-2-4(7)8/h2*1-5H;2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+
InChIKeyIFMFXUZLMZADBW-LVEGOFJQSA-N
XLogP0.31
TPSA209.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802
2-benzylpyridine;(Z)-but-2-enedioic acid
CID 5356234
bis(but-2-enedioic acid);5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
CID 163858481
but-2-enedioic acid;bis(pyridine)
CID 173055227
(E)-but-2-enedioic acid;N-pyrimidin-2-ylbenzamide
CID 162326925
(Z)-but-2-enedioic acid;N-pyridin-2-ylcyclohexanecarboxamide;hydrate
CID 174341375
(Z)-but-2-enedioic acid;bis(trimethoxy(2-pyridin-2-ylethyl)silane)
CID 173055339
(Z)-but-2-enedioic acid;toluene;hydrochloride
CID 174592168
aniline;but-2-enedioic acid
CID 160758978
azepin-4-one;(Z)-but-2-enedioic acid
CID 162312331
acetic acid;2-ethylpyridine
CID 70072313
(E)-but-2-enedioic acid;N-[3-[3-(pyridine-2-carbonylamino)propylamino]propyl]pyridine-2-carboxamide
CID 155880885

Frequently Asked Questions

What is the IUPAC name of bis(azepin-2-one);bis((E)-but-2-enedioic acid)?
The IUPAC name of bis(azepin-2-one);bis((E)-but-2-enedioic acid) (CID 67657708) is bis(azepin-2-one);bis((E)-but-2-enedioic acid).
What is the SMILES notation for bis(azepin-2-one);bis((E)-but-2-enedioic acid)?
The canonical SMILES for bis(azepin-2-one);bis((E)-but-2-enedioic acid) is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=c1cccccn1.O=c1cccccn1.
What is the InChIKey of bis(azepin-2-one);bis((E)-but-2-enedioic acid)?
The InChIKey is IFMFXUZLMZADBW-LVEGOFJQSA-N. The full InChI is InChI=1S/2C6H5NO.2C4H4O4/c2*8-6-4-2-1-3-5-7-6;2*5-3(6)1-2-4(7)8/h2*1-5H;2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+.
What are the key properties of bis(azepin-2-one);bis((E)-but-2-enedioic acid)?
bis(azepin-2-one);bis((E)-but-2-enedioic acid) has a molecular weight of 446.37 g/mol, XLogP of 0.31, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(azepin-2-one);bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 67657708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).