dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate

C19H15N3O4 — CID 168650059

IUPACdimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cc(C#N)cc2C#N)C=CC=C1
InChIInChI=1S/C19H15N3O4/c1-12-8-13(10-20)9-14(11-21)16(12)22-7-5-4-6-15(18(23)25-2)17(22)19(24)26-3/h4-9H,1-3H3
InChIKeyULMBTRGRXHRLKJ-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.23
Rot. Bonds3

About dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168650059) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate
PubChem CID168650059
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Namedimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cc(C#N)cc2C#N)C=CC=C1
InChIInChI=1S/C19H15N3O4/c1-12-8-13(10-20)9-14(11-21)16(12)22-7-5-4-6-15(18(23)25-2)17(22)19(24)26-3/h4-9H,1-3H3
InChIKeyULMBTRGRXHRLKJ-UHFFFAOYSA-N
XLogP2.23
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(4-bromo-2-chloro-6-cyanophenyl)azepine-2,3-dicarboxylate
CID 168646698
dimethyl 1-[6-cyano-2-fluoro-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168649796
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-6-bromo-5-fluoro-3-methylbenzoic acid
CID 168650334
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-(3-chloro-2,6-dimethylphenyl)azepine-2,3-dicarboxylate
CID 168648723
dimethyl 1-(2,6-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
dimethyl 1-(4-bromo-2,6-diethylphenyl)azepine-2,3-dicarboxylate
CID 168646190
dimethyl 1-(2-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650637
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-fluorobenzoic acid
CID 168650550
dimethyl 1-(2,6-dichloro-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168601169
dimethyl 1-(4,6-dibromo-3-chloro-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646275

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate (CID 168650059) is dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(C)cc(C#N)cc2C#N)C=CC=C1.
What is the InChIKey of dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is ULMBTRGRXHRLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-12-8-13(10-20)9-14(11-21)16(12)22-7-5-4-6-15(18(23)25-2)17(22)19(24)26-3/h4-9H,1-3H3.
What are the key properties of dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 349.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2,4-dicyano-6-methylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).