dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate

C18H17NO5 — CID 162031270

IUPACdimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate
SMILESCON=C(c1ccccc1)c1cccc(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C18H17NO5/c1-22-17(20)14-11-7-10-13(15(14)18(21)23-2)16(19-24-3)12-8-5-4-6-9-12/h4-11H,1-3H3
InChIKeyRUKWNHOFKJXRAD-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.66
Rot. Bonds5

About dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate

dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate (PubChem CID 162031270) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate
PubChem CID162031270
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namedimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate
SMILESCON=C(c1ccccc1)c1cccc(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C18H17NO5/c1-22-17(20)14-11-7-10-13(15(14)18(21)23-2)16(19-24-3)12-8-5-4-6-9-12/h4-11H,1-3H3
InChIKeyRUKWNHOFKJXRAD-UHFFFAOYSA-N
XLogP2.66
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate
CID 139914532
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
dimethyl 3-trimethylsilylbenzene-1,2-dicarboxylate
CID 24938477
2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid
CID 173246644
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503
dimethyl 4-[(E)-C-(4-fluorophenyl)-N-methoxycarbonimidoyl]benzene-1,3-dicarboxylate
CID 139404513
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate (CID 162031270) is dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate is CON=C(c1ccccc1)c1cccc(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate?
The InChIKey is RUKWNHOFKJXRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-22-17(20)14-11-7-10-13(15(14)18(21)23-2)16(19-24-3)12-8-5-4-6-9-12/h4-11H,1-3H3.
What are the key properties of dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate?
dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 162031270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).