methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate

C13H14N2O2 — CID 156753613

IUPACmethyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate
SMILESC=C/C=C(\N=C)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H14N2O2/c1-4-6-12(14-2)15-11-8-5-7-10(9-11)13(16)17-3/h4-9,15H,1-2H2,3H3/b12-6+
InChIKeyKMGQMEKYOJNMED-WUXMJOGZSA-N
MW230.27 g/mol
LogP2.61
Rot. Bonds5

About methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate

methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate (PubChem CID 156753613) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate
PubChem CID156753613
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Namemethyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate
SMILESC=C/C=C(\N=C)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C13H14N2O2/c1-4-6-12(14-2)15-11-8-5-7-10(9-11)13(16)17-3/h4-9,15H,1-2H2,3H3/b12-6+
InChIKeyKMGQMEKYOJNMED-WUXMJOGZSA-N
XLogP2.61
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(carbamoylamino)benzoate
CID 2822841
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]benzoate
CID 26240448
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-(oxocarbamoyl)benzoate;prop-1-ene
CID 142909816
methyl 3-(2-oxobut-3-enylamino)benzoate
CID 66770331
methyl 3-[(4-prop-2-enoxybenzoyl)amino]benzoate
CID 53285181
methyl 3-fluorobenzoate
CID 521184
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
methyl 3-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]benzoate
CID 26886813

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate?
The IUPAC name of methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate (CID 156753613) is methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate is C=C/C=C(\N=C)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate?
The InChIKey is KMGQMEKYOJNMED-WUXMJOGZSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-4-6-12(14-2)15-11-8-5-7-10(9-11)13(16)17-3/h4-9,15H,1-2H2,3H3/b12-6+.
What are the key properties of methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate?
methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate has a molecular weight of 230.27 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1Z)-1-(methylideneamino)buta-1,3-dienyl]amino]benzoate is sourced from PubChem (CID 156753613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).