methyl 3,4-bis(methylideneamino)benzoate

C10H10N2O2 — CID 123145424

IUPACmethyl 3,4-bis(methylideneamino)benzoate
SMILESC=Nc1ccc(C(=O)OC)cc1N=C
InChIInChI=1S/C10H10N2O2/c1-11-8-5-4-7(10(13)14-3)6-9(8)12-2/h4-6H,1-2H2,3H3
InChIKeyYHJDJIJPAPBYNM-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.14
Rot. Bonds3

About methyl 3,4-bis(methylideneamino)benzoate

methyl 3,4-bis(methylideneamino)benzoate (PubChem CID 123145424) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is methyl 3,4-bis(methylideneamino)benzoate.

Molecular Properties

Compound Namemethyl 3,4-bis(methylideneamino)benzoate
PubChem CID123145424
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Namemethyl 3,4-bis(methylideneamino)benzoate
SMILESC=Nc1ccc(C(=O)OC)cc1N=C
InChIInChI=1S/C10H10N2O2/c1-11-8-5-4-7(10(13)14-3)6-9(8)12-2/h4-6H,1-2H2,3H3
InChIKeyYHJDJIJPAPBYNM-UHFFFAOYSA-N
XLogP2.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate
CID 153330007
methyl 4-[ethyl(propyl)amino]-3-(methylideneamino)benzoate
CID 145289554
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 3-cyano-4-nitrosobenzoate
CID 144844976
methyl 4-bromo-3-isocyanatobenzoate
CID 169352096
methyl 3-azido-4-hydroxybenzoate
CID 62706001
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 4-isothiocyanato-3-methoxybenzoate
CID 613991
methyl 3-(diaminomethylideneamino)-4-methylbenzoate;hydrate;hydrochloride
CID 162718017
methane;methyl 3-azido-4-methylbenzoate
CID 167548243
methyl 3-azido-4-chlorobenzoate
CID 71512911

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis(methylideneamino)benzoate?
The IUPAC name of methyl 3,4-bis(methylideneamino)benzoate (CID 123145424) is methyl 3,4-bis(methylideneamino)benzoate.
What is the SMILES notation for methyl 3,4-bis(methylideneamino)benzoate?
The canonical SMILES for methyl 3,4-bis(methylideneamino)benzoate is C=Nc1ccc(C(=O)OC)cc1N=C.
What is the InChIKey of methyl 3,4-bis(methylideneamino)benzoate?
The InChIKey is YHJDJIJPAPBYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-11-8-5-4-7(10(13)14-3)6-9(8)12-2/h4-6H,1-2H2,3H3.
What are the key properties of methyl 3,4-bis(methylideneamino)benzoate?
methyl 3,4-bis(methylideneamino)benzoate has a molecular weight of 190.20 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis(methylideneamino)benzoate is sourced from PubChem (CID 123145424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).