methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate

C16H18ClNO4 — CID 54245367

IUPACmethyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate
SMILESCCCCN1C(=O)CC(C(=O)OC)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C16H18ClNO4/c1-3-4-7-18-13-8-10(17)5-6-11(13)15(20)12(9-14(18)19)16(21)22-2/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyQSXJKQDSUPEAGF-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.85
Rot. Bonds4

About methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate

methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate (PubChem CID 54245367) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate
PubChem CID54245367
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Namemethyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate
SMILESCCCCN1C(=O)CC(C(=O)OC)C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C16H18ClNO4/c1-3-4-7-18-13-8-10(17)5-6-11(13)15(20)12(9-14(18)19)16(21)22-2/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyQSXJKQDSUPEAGF-UHFFFAOYSA-N
XLogP2.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 12479850
CID 12479850
CID 141359582
CID 141359582
CID 141359590
CID 141359590
CID 137653602
CID 137653602
CID 53859967
CID 53859967
CID 142147510
CID 142147510
CID 154686568
CID 154686568
CID 12646134
CID 12646134
CID 101542351
CID 101542351
CID 131855762
CID 131855762
CID 139237460
CID 139237460
CID 166438645
CID 166438645

Frequently Asked Questions

What is the IUPAC name of methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate (CID 54245367) is methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate is CCCCN1C(=O)CC(C(=O)OC)C(=O)c2ccc(Cl)cc21.
What is the InChIKey of methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate?
The InChIKey is QSXJKQDSUPEAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c1-3-4-7-18-13-8-10(17)5-6-11(13)15(20)12(9-14(18)19)16(21)22-2/h5-6,8,12H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate?
methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butyl-8-chloro-2,5-dioxo-3,4-dihydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 54245367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).