1H-3-benzazepine;butanedioic acid

C14H15NO4 — CID 66706572

IUPAC1H-3-benzazepine;butanedioic acid
SMILESC1=Cc2ccccc2CC=N1.O=C(O)CCC(=O)O
InChIInChI=1S/C10H9N.C4H6O4/c1-2-4-10-6-8-11-7-5-9(10)3-1;5-3(6)1-2-4(7)8/h1-5,7-8H,6H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyZXBBTRISSNMMMD-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.22
Rot. Bonds3

About 1H-3-benzazepine;butanedioic acid

1H-3-benzazepine;butanedioic acid (PubChem CID 66706572) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1H-3-benzazepine;butanedioic acid.

Molecular Properties

Compound Name1H-3-benzazepine;butanedioic acid
PubChem CID66706572
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name1H-3-benzazepine;butanedioic acid
SMILESC1=Cc2ccccc2CC=N1.O=C(O)CCC(=O)O
InChIInChI=1S/C10H9N.C4H6O4/c1-2-4-10-6-8-11-7-5-9(10)3-1;5-3(6)1-2-4(7)8/h1-5,7-8H,6H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyZXBBTRISSNMMMD-UHFFFAOYSA-N
XLogP2.22
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1H-3-benzazepine;butanedioic acid?
The IUPAC name of 1H-3-benzazepine;butanedioic acid (CID 66706572) is 1H-3-benzazepine;butanedioic acid.
What is the SMILES notation for 1H-3-benzazepine;butanedioic acid?
The canonical SMILES for 1H-3-benzazepine;butanedioic acid is C1=Cc2ccccc2CC=N1.O=C(O)CCC(=O)O.
What is the InChIKey of 1H-3-benzazepine;butanedioic acid?
The InChIKey is ZXBBTRISSNMMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C4H6O4/c1-2-4-10-6-8-11-7-5-9(10)3-1;5-3(6)1-2-4(7)8/h1-5,7-8H,6H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of 1H-3-benzazepine;butanedioic acid?
1H-3-benzazepine;butanedioic acid has a molecular weight of 261.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-3-benzazepine;butanedioic acid is sourced from PubChem (CID 66706572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).