methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate

C20H21N3O7 — CID 160553663

IUPACmethyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#N)cc1OC.COC(=O)c1ccc(C(N)=NO)cc1OC
InChIInChI=1S/C10H12N2O4.C10H9NO3/c1-15-8-5-6(9(11)12-14)3-4-7(8)10(13)16-2;1-13-9-5-7(6-11)3-4-8(9)10(12)14-2/h3-5,14H,1-2H3,(H2,11,12);3-5H,1-2H3
InChIKeyQYJZLAYSAIKQAY-UHFFFAOYSA-N
MW415.40 g/mol
LogP1.93
Rot. Bonds5

About methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate

methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate (PubChem CID 160553663) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate
PubChem CID160553663
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Namemethyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate
SMILESCOC(=O)c1ccc(C#N)cc1OC.COC(=O)c1ccc(C(N)=NO)cc1OC
InChIInChI=1S/C10H12N2O4.C10H9NO3/c1-15-8-5-6(9(11)12-14)3-4-7(8)10(13)16-2;1-13-9-5-7(6-11)3-4-8(9)10(12)14-2/h3-5,14H,1-2H3,(H2,11,12);3-5H,1-2H3
InChIKeyQYJZLAYSAIKQAY-UHFFFAOYSA-N
XLogP1.93
TPSA153.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
4-acetyl-3-methoxybenzonitrile
CID 70047109
methyl 2-fluoro-5-[(Z)-N'-hydroxycarbamimidoyl]-3-methoxybenzoate
CID 138602367
methyl 3-[(E)-N'-hydroxycarbamimidoyl]-4-methoxybenzoate
CID 51063639
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 2592323
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate
CID 171933786
methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate
CID 163395746
methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate
CID 161062378

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate?
The IUPAC name of methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate (CID 160553663) is methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate.
What is the SMILES notation for methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate?
The canonical SMILES for methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate is COC(=O)c1ccc(C#N)cc1OC.COC(=O)c1ccc(C(N)=NO)cc1OC.
What is the InChIKey of methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate?
The InChIKey is QYJZLAYSAIKQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4.C10H9NO3/c1-15-8-5-6(9(11)12-14)3-4-7(8)10(13)16-2;1-13-9-5-7(6-11)3-4-8(9)10(12)14-2/h3-5,14H,1-2H3,(H2,11,12);3-5H,1-2H3.
What are the key properties of methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate?
methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate has a molecular weight of 415.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate is sourced from PubChem (CID 160553663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).