[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate

C21H16BrN3O5 — CID 19294249

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
SMILESN/C(=N\OC(=O)c1cccc(COc2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16BrN3O5/c22-17-6-10-19(11-7-17)29-13-14-2-1-3-16(12-14)21(26)30-24-20(23)15-4-8-18(9-5-15)25(27)28/h1-12H,13H2,(H2,23,24)
InChIKeyUYLUFAFJFKXWCE-UHFFFAOYSA-N
MW470.28 g/mol
LogP4.41
Rot. Bonds7

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate (PubChem CID 19294249) has the molecular formula C21H16BrN3O5 and a molecular weight of 470.28 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
PubChem CID19294249
Molecular FormulaC21H16BrN3O5
Molecular Weight470.28 g/mol
Exact Mass469.03
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
SMILESN/C(=N\OC(=O)c1cccc(COc2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16BrN3O5/c22-17-6-10-19(11-7-17)29-13-14-2-1-3-16(12-14)21(26)30-24-20(23)15-4-8-18(9-5-15)25(27)28/h1-12H,13H2,(H2,23,24)
InChIKeyUYLUFAFJFKXWCE-UHFFFAOYSA-N
XLogP4.41
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.28
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate
CID 19289983
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19292124
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
[3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate
CID 126183778
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 3-fluorobenzoate
CID 5344873
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-bromobenzoate
CID 19298217
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395
[[amino-(4-nitrophenyl)methylidene]amino] furan-2-carboxylate
CID 2880335
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 19297987
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 3-[(2,4-difluorophenoxy)methyl]benzoate
CID 19298411

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate (CID 19294249) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate is N/C(=N\OC(=O)c1cccc(COc2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate?
The InChIKey is UYLUFAFJFKXWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O5/c22-17-6-10-19(11-7-17)29-13-14-2-1-3-16(12-14)21(26)30-24-20(23)15-4-8-18(9-5-15)25(27)28/h1-12H,13H2,(H2,23,24).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate has a molecular weight of 470.28 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate is sourced from PubChem (CID 19294249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).