(2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide

C23H21BrN4O6 — CID 136886622

IUPAC(2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide
SMILESC[C@@H](O/N=C/c1ccc(Br)cc1)C(=O)N/N=C\c1c(O)c([N+](=O)[O-])cc2oc3c(c12)CCCC3
InChIInChI=1S/C23H21BrN4O6/c1-13(34-26-11-14-6-8-15(24)9-7-14)23(30)27-25-12-17-21-16-4-2-3-5-19(16)33-20(21)10-18(22(17)29)28(31)32/h6-13,29H,2-5H2,1H3,(H,27,30)/b25-12-,26-11+/t13-/m1/s1
InChIKeyCASQDOBCOVUNRP-HRTPNFAPSA-N
MW529.35 g/mol
LogP4.58
Rot. Bonds7

About (2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide

(2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide (PubChem CID 136886622) has the molecular formula C23H21BrN4O6 and a molecular weight of 529.35 g/mol. Its IUPAC name is (2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide
PubChem CID136886622
Molecular FormulaC23H21BrN4O6
Molecular Weight529.35 g/mol
Exact Mass528.06
IUPAC Name(2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide
SMILESC[C@@H](O/N=C/c1ccc(Br)cc1)C(=O)N/N=C\c1c(O)c([N+](=O)[O-])cc2oc3c(c12)CCCC3
InChIInChI=1S/C23H21BrN4O6/c1-13(34-26-11-14-6-8-15(24)9-7-14)23(30)27-25-12-17-21-16-4-2-3-5-19(16)33-20(21)10-18(22(17)29)28(31)32/h6-13,29H,2-5H2,1H3,(H,27,30)/b25-12-,26-11+/t13-/m1/s1
InChIKeyCASQDOBCOVUNRP-HRTPNFAPSA-N
XLogP4.58
TPSA139.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.35
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]naphthalene-1-carboxamide
CID 135648550
1-[(3,5-ditert-butyl-2-hydroxyphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-ol
CID 171976999
(2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide
CID 135889239
N-[(E)-(4-bromophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)propanamide
CID 17169215
3-bromo-1-[(E)-hydroxyiminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
CID 135490147
2-(3-bromophenoxy)-N-[(4-nitrophenyl)methylideneamino]propanamide
CID 4303081
(2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 7702289
2-(4-bromo-2-nitrophenoxy)-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 41270248
1-[(2,4-dimethylphenyl)iminomethyl]-3-nitro-6,7,8,9-tetrahydrodibenzofuran-2-olate
CID 7407573
(2R)-2-(4-bromophenoxy)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136766953
2-(4-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135659445
2-(4-bromophenoxy)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 135472513

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide?
The IUPAC name of (2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide (CID 136886622) is (2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide?
The canonical SMILES for (2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide is C[C@@H](O/N=C/c1ccc(Br)cc1)C(=O)N/N=C\c1c(O)c([N+](=O)[O-])cc2oc3c(c12)CCCC3.
What is the InChIKey of (2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide?
The InChIKey is CASQDOBCOVUNRP-HRTPNFAPSA-N. The full InChI is InChI=1S/C23H21BrN4O6/c1-13(34-26-11-14-6-8-15(24)9-7-14)23(30)27-25-12-17-21-16-4-2-3-5-19(16)33-20(21)10-18(22(17)29)28(31)32/h6-13,29H,2-5H2,1H3,(H,27,30)/b25-12-,26-11+/t13-/m1/s1.
What are the key properties of (2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide?
(2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide has a molecular weight of 529.35 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(2-hydroxy-3-nitro-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]propanamide is sourced from PubChem (CID 136886622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).