1,2-benzoxazepine;but-2-enedioic acid

C13H11NO5 — CID 70619135

IUPAC1,2-benzoxazepine;but-2-enedioic acid
SMILESC1=Cc2ccccc2ON=C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H7NO.C4H4O4/c1-2-6-9-8(4-1)5-3-7-10-11-9;5-3(6)1-2-4(7)8/h1-7H;1-2H,(H,5,6)(H,7,8)
InChIKeyBARLPBPUTCZWPM-UHFFFAOYSA-N
MW261.23 g/mol
LogP1.79
Rot. Bonds2

About 1,2-benzoxazepine;but-2-enedioic acid

1,2-benzoxazepine;but-2-enedioic acid (PubChem CID 70619135) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 1,2-benzoxazepine;but-2-enedioic acid.

Molecular Properties

Compound Name1,2-benzoxazepine;but-2-enedioic acid
PubChem CID70619135
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name1,2-benzoxazepine;but-2-enedioic acid
SMILESC1=Cc2ccccc2ON=C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H7NO.C4H4O4/c1-2-6-9-8(4-1)5-3-7-10-11-9;5-3(6)1-2-4(7)8/h1-7H;1-2H,(H,5,6)(H,7,8)
InChIKeyBARLPBPUTCZWPM-UHFFFAOYSA-N
XLogP1.79
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazepine;but-2-enedioic acid?
The IUPAC name of 1,2-benzoxazepine;but-2-enedioic acid (CID 70619135) is 1,2-benzoxazepine;but-2-enedioic acid.
What is the SMILES notation for 1,2-benzoxazepine;but-2-enedioic acid?
The canonical SMILES for 1,2-benzoxazepine;but-2-enedioic acid is C1=Cc2ccccc2ON=C1.O=C(O)C=CC(=O)O.
What is the InChIKey of 1,2-benzoxazepine;but-2-enedioic acid?
The InChIKey is BARLPBPUTCZWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.C4H4O4/c1-2-6-9-8(4-1)5-3-7-10-11-9;5-3(6)1-2-4(7)8/h1-7H;1-2H,(H,5,6)(H,7,8).
What are the key properties of 1,2-benzoxazepine;but-2-enedioic acid?
1,2-benzoxazepine;but-2-enedioic acid has a molecular weight of 261.23 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazepine;but-2-enedioic acid is sourced from PubChem (CID 70619135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).