[[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate

C16H15BrN2O4 — CID 4618760

IUPAC[[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)ON=C(N)c2cccc(Br)c2)c1
InChIInChI=1S/C16H15BrN2O4/c1-21-13-7-11(8-14(9-13)22-2)16(20)23-19-15(18)10-4-3-5-12(17)6-10/h3-9H,1-2H3,(H2,18,19)
InChIKeyMDWABXZUVYCXEA-UHFFFAOYSA-N
MW379.21 g/mol
LogP2.94
Rot. Bonds5

About [[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate

[[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate (PubChem CID 4618760) has the molecular formula C16H15BrN2O4 and a molecular weight of 379.21 g/mol. Its IUPAC name is [[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate
PubChem CID4618760
Molecular FormulaC16H15BrN2O4
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Name[[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)ON=C(N)c2cccc(Br)c2)c1
InChIInChI=1S/C16H15BrN2O4/c1-21-13-7-11(8-14(9-13)22-2)16(20)23-19-15(18)10-4-3-5-12(17)6-10/h3-9H,1-2H3,(H2,18,19)
InChIKeyMDWABXZUVYCXEA-UHFFFAOYSA-N
XLogP2.94
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino(phenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 40528949
[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
[[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
CID 2977043
[[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate
CID 3880243
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742
[(E)-[amino-(3-methoxyphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795644
3-bromo-N'-propan-2-yloxybenzenecarboximidamide
CID 82482830
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-methoxybenzoate
CID 19296282
[(Z)-[amino-(3-methylphenyl)methylidene]amino] benzoate
CID 5348857
[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate
CID 19289983
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516602

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate?
The IUPAC name of [[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate (CID 4618760) is [[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate.
What is the SMILES notation for [[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate?
The canonical SMILES for [[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)ON=C(N)c2cccc(Br)c2)c1.
What is the InChIKey of [[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate?
The InChIKey is MDWABXZUVYCXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O4/c1-21-13-7-11(8-14(9-13)22-2)16(20)23-19-15(18)10-4-3-5-12(17)6-10/h3-9H,1-2H3,(H2,18,19).
What are the key properties of [[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate?
[[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate has a molecular weight of 379.21 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-bromophenyl)methylidene]amino] 3,5-dimethoxybenzoate is sourced from PubChem (CID 4618760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).