(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid

C15H17NO3 — CID 113422755

IUPAC(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid
SMILESC/C(=C/C(=O)O)CN1CCCc2ccccc2C1=O
InChIInChI=1S/C15H17NO3/c1-11(9-14(17)18)10-16-8-4-6-12-5-2-3-7-13(12)15(16)19/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,17,18)/b11-9-
InChIKeyRKKCJXABRMSCGO-LUAWRHEFSA-N
MW259.31 g/mol
LogP2.11
Rot. Bonds3

About (Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid

(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid (PubChem CID 113422755) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid
PubChem CID113422755
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid
SMILESC/C(=C/C(=O)O)CN1CCCc2ccccc2C1=O
InChIInChI=1S/C15H17NO3/c1-11(9-14(17)18)10-16-8-4-6-12-5-2-3-7-13(12)15(16)19/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,17,18)/b11-9-
InChIKeyRKKCJXABRMSCGO-LUAWRHEFSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-3-methylbut-2-enoic acid
CID 55236328
2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526087
2-[(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)methyl]prop-2-enoic acid
CID 104525086
2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide
CID 104526742
2-[2-(chloromethyl)prop-2-enyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 103065874
3-methyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)but-2-enoic acid
CID 77037208
2,2-dimethyl-3-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)propanehydrazide
CID 104526869
2-[(2R)-2-aminopropyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525202
2-(3-bromopropyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525155
4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid
CID 77005760
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2-[2-(azepan-1-yl)-2-oxoethyl]-3,4-dihydroisoquinolin-1-one
CID 104501276

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid (CID 113422755) is (Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid is C/C(=C/C(=O)O)CN1CCCc2ccccc2C1=O.
What is the InChIKey of (Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid?
The InChIKey is RKKCJXABRMSCGO-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11(9-14(17)18)10-16-8-4-6-12-5-2-3-7-13(12)15(16)19/h2-3,5,7,9H,4,6,8,10H2,1H3,(H,17,18)/b11-9-.
What are the key properties of (Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid?
(Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)but-2-enoic acid is sourced from PubChem (CID 113422755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).