[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate

C16H14BrN3O5 — CID 2885591

IUPAC[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O5/c17-12-3-7-14(8-4-12)24-10-16(21)25-19-15(18)9-11-1-5-13(6-2-11)20(22)23/h1-8H,9-10H2,(H2,18,19)
InChIKeyBHAJFLVPSLUZDQ-UHFFFAOYSA-N
MW408.21 g/mol
LogP2.79
Rot. Bonds7

About [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate

[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate (PubChem CID 2885591) has the molecular formula C16H14BrN3O5 and a molecular weight of 408.21 g/mol. Its IUPAC name is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate
PubChem CID2885591
Molecular FormulaC16H14BrN3O5
Molecular Weight408.21 g/mol
Exact Mass407.01
IUPAC Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)COc1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O5/c17-12-3-7-14(8-4-12)24-10-16(21)25-19-15(18)9-11-1-5-13(6-2-11)20(22)23/h1-8H,9-10H2,(H2,18,19)
InChIKeyBHAJFLVPSLUZDQ-UHFFFAOYSA-N
XLogP2.79
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.21
LogP ≤ 52.79
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)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate
CID 5348128
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
CID 2876830
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
CID 5361930
N'-hydroxy-2-(4-nitrophenoxy)ethanimidamide
CID 17052821
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] naphthalene-2-carboxylate
CID 5346107
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123
1-(4-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031388
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 2913010
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate?
The IUPAC name of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate (CID 2885591) is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate is NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)COc1ccc(Br)cc1.
What is the InChIKey of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate?
The InChIKey is BHAJFLVPSLUZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O5/c17-12-3-7-14(8-4-12)24-10-16(21)25-19-15(18)9-11-1-5-13(6-2-11)20(22)23/h1-8H,9-10H2,(H2,18,19).
What are the key properties of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate?
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate has a molecular weight of 408.21 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 2885591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).