[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate

C18H18BrN3O5 — CID 2943678

IUPAC[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)ON=C(N)c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C18H18BrN3O5/c1-11(2)12-6-7-16(15(19)9-12)26-10-17(23)27-21-18(20)13-4-3-5-14(8-13)22(24)25/h3-9,11H,10H2,1-2H3,(H2,20,21)
InChIKeyRKVLPGQYWSOSBR-UHFFFAOYSA-N
MW436.26 g/mol
LogP3.72
Rot. Bonds7

About [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate

[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate (PubChem CID 2943678) has the molecular formula C18H18BrN3O5 and a molecular weight of 436.26 g/mol. Its IUPAC name is [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
PubChem CID2943678
Molecular FormulaC18H18BrN3O5
Molecular Weight436.26 g/mol
Exact Mass435.04
IUPAC Name[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)ON=C(N)c2cccc([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C18H18BrN3O5/c1-11(2)12-6-7-16(15(19)9-12)26-10-17(23)27-21-18(20)13-4-3-5-14(8-13)22(24)25/h3-9,11H,10H2,1-2H3,(H2,20,21)
InChIKeyRKVLPGQYWSOSBR-UHFFFAOYSA-N
XLogP3.72
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.26
LogP ≤ 53.72
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

[[amino(pyridin-3-yl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate
CID 2942968
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2869264
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 6034101
2-(2-bromo-4-propan-2-ylphenoxy)acetamide
CID 894118
[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate
CID 2841936
[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate
CID 6851021
(3-nitrophenyl) 2-(2-methyl-5-propan-2-ylphenoxy)acetate
CID 7926068
[[amino-(3-bromophenyl)methylidene]amino] 2-(2-methoxyphenoxy)acetate
CID 3880243
[[amino-(4-bromophenyl)methylidene]amino] 2-(4-propan-2-ylphenoxy)acetate
CID 2193249
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
CID 5332695
[[amino-(4-nitrophenyl)methylidene]amino] 2-(2,3,5-trimethylphenoxy)acetate
CID 2935449
[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415

Frequently Asked Questions

What is the IUPAC name of [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate?
The IUPAC name of [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate (CID 2943678) is [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate is CC(C)c1ccc(OCC(=O)ON=C(N)c2cccc([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate?
The InChIKey is RKVLPGQYWSOSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5/c1-11(2)12-6-7-16(15(19)9-12)26-10-17(23)27-21-18(20)13-4-3-5-14(8-13)22(24)25/h3-9,11H,10H2,1-2H3,(H2,20,21).
What are the key properties of [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate?
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate has a molecular weight of 436.26 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(3-nitrophenyl)methylidene]amino] 2-(2-bromo-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 2943678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).