azepin-4-one;(Z)-but-2-enedioic acid

C10H9NO5 — CID 162312331

IUPACazepin-4-one;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=c1cccncc1
InChIInChI=1S/C6H5NO.C4H4O4/c8-6-2-1-4-7-5-3-6;5-3(6)1-2-4(7)8/h1-5H;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBBPNCNWDNWZIKI-BTJKTKAUSA-N
MW223.18 g/mol
LogP0.15
Rot. Bonds2

About azepin-4-one;(Z)-but-2-enedioic acid

azepin-4-one;(Z)-but-2-enedioic acid (PubChem CID 162312331) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is azepin-4-one;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Nameazepin-4-one;(Z)-but-2-enedioic acid
PubChem CID162312331
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Nameazepin-4-one;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=c1cccncc1
InChIInChI=1S/C6H5NO.C4H4O4/c8-6-2-1-4-7-5-3-6;5-3(6)1-2-4(7)8/h1-5H;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBBPNCNWDNWZIKI-BTJKTKAUSA-N
XLogP0.15
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;bis(pyridine)
CID 173055227
4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
4-oxo-4-pyridin-3-yloxybut-2-enoic acid
CID 57184664
but-2-enedioic acid;isoquinoline
CID 66628488
bis(azepin-2-one);bis((E)-but-2-enedioic acid)
CID 67657708
(E)-3-pyridin-4-ylsulfanylprop-2-enoic acid
CID 18002515
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
(Z)-but-2-enedioic acid;pyridazin-3-amine
CID 172845620
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802
3-(2-pyridin-4-ylphenyl)prop-2-enoic acid
CID 175341488
bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783487

Frequently Asked Questions

What is the IUPAC name of azepin-4-one;(Z)-but-2-enedioic acid?
The IUPAC name of azepin-4-one;(Z)-but-2-enedioic acid (CID 162312331) is azepin-4-one;(Z)-but-2-enedioic acid.
What is the SMILES notation for azepin-4-one;(Z)-but-2-enedioic acid?
The canonical SMILES for azepin-4-one;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.O=c1cccncc1.
What is the InChIKey of azepin-4-one;(Z)-but-2-enedioic acid?
The InChIKey is BBPNCNWDNWZIKI-BTJKTKAUSA-N. The full InChI is InChI=1S/C6H5NO.C4H4O4/c8-6-2-1-4-7-5-3-6;5-3(6)1-2-4(7)8/h1-5H;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of azepin-4-one;(Z)-but-2-enedioic acid?
azepin-4-one;(Z)-but-2-enedioic acid has a molecular weight of 223.18 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepin-4-one;(Z)-but-2-enedioic acid is sourced from PubChem (CID 162312331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).