[[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate

C15H11BrN2O4 — CID 2977043

IUPAC[[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
SMILESNC(=NOC(=O)c1ccc2c(c1)OCO2)c1cccc(Br)c1
InChIInChI=1S/C15H11BrN2O4/c16-11-3-1-2-9(6-11)14(17)18-22-15(19)10-4-5-12-13(7-10)21-8-20-12/h1-7H,8H2,(H2,17,18)
InChIKeyDFDNENYNQFSLEZ-UHFFFAOYSA-N
MW363.17 g/mol
LogP2.66
Rot. Bonds3

About [[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate

[[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate (PubChem CID 2977043) has the molecular formula C15H11BrN2O4 and a molecular weight of 363.17 g/mol. Its IUPAC name is [[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
PubChem CID2977043
Molecular FormulaC15H11BrN2O4
Molecular Weight363.17 g/mol
Exact Mass361.99
IUPAC Name[[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
SMILESNC(=NOC(=O)c1ccc2c(c1)OCO2)c1cccc(Br)c1
InChIInChI=1S/C15H11BrN2O4/c16-11-3-1-2-9(6-11)14(17)18-22-15(19)10-4-5-12-13(7-10)21-8-20-12/h1-7H,8H2,(H2,17,18)
InChIKeyDFDNENYNQFSLEZ-UHFFFAOYSA-N
XLogP2.66
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 52.66
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'}

Analyze [[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[amino(phenyl)methylidene]amino] 3-bromobenzoate
CID 5332729
[(E)-[amino(1,3-benzodioxol-5-yl)methylidene]amino] 1H-pyrrole-2-carboxylate
CID 172906745
[[amino-(4-amino-1,2,5-oxadiazol-5-ium-3-yl)methylidene]amino] 1,3-benzodioxole-5-carboxylate
CID 135478622
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate
CID 5344873
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897
1,3-benzodioxole-5-carboxamide;benzoic acid
CID 175362662
[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate
CID 19289983
[[amino-(3-bromophenyl)methylidene]amino] 2-(4-phenylphenyl)acetate
CID 3909201
N'-hydrazinyl-1,3-benzodioxole-5-carboximidamide
CID 144611509
[[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate
CID 3640287
3-bromo-N'-propan-2-yloxybenzenecarboximidamide
CID 82482830
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate (CID 2977043) is [[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate is NC(=NOC(=O)c1ccc2c(c1)OCO2)c1cccc(Br)c1.
What is the InChIKey of [[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate?
The InChIKey is DFDNENYNQFSLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O4/c16-11-3-1-2-9(6-11)14(17)18-22-15(19)10-4-5-12-13(7-10)21-8-20-12/h1-7H,8H2,(H2,17,18).
What are the key properties of [[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate?
[[amino-(3-bromophenyl)methylidene]amino] 1,3-benzodioxole-5-carboxylate has a molecular weight of 363.17 g/mol, XLogP of 2.66, 3 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] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2977043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).