2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid

C16H10BrF3IN3O5 — CID 126080552

IUPAC2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I
InChIInChI=1S/C16H10BrF3IN3O5/c17-10-3-8(4-11(21)15(10)29-7-14(25)26)6-22-23-12-2-1-9(16(18,19)20)5-13(12)24(27)28/h1-6,23H,7H2,(H,25,26)/b22-6-
InChIKeySJTQCVXZWVMVHK-HCDFXORVSA-N
MW588.07 g/mol
LogP4.89
Rot. Bonds7

About 2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 126080552) has the molecular formula C16H10BrF3IN3O5 and a molecular weight of 588.07 g/mol. Its IUPAC name is 2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID126080552
Molecular FormulaC16H10BrF3IN3O5
Molecular Weight588.07 g/mol
Exact Mass586.88
IUPAC Name2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1c(Br)cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I
InChIInChI=1S/C16H10BrF3IN3O5/c17-10-3-8(4-11(21)15(10)29-7-14(25)26)6-22-23-12-2-1-9(16(18,19)20)5-13(12)24(27)28/h1-6,23H,7H2,(H,25,26)/b22-6-
InChIKeySJTQCVXZWVMVHK-HCDFXORVSA-N
XLogP4.89
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.07
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126095239
methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126112428
4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
N-[(Z)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126102184
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126072954
N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101338
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126075899
N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126108512
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112982
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126110212
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099255

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 126080552) is 2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1c(Br)cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1I.
What is the InChIKey of 2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is SJTQCVXZWVMVHK-HCDFXORVSA-N. The full InChI is InChI=1S/C16H10BrF3IN3O5/c17-10-3-8(4-11(21)15(10)29-7-14(25)26)6-22-23-12-2-1-9(16(18,19)20)5-13(12)24(27)28/h1-6,23H,7H2,(H,25,26)/b22-6-.
What are the key properties of 2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 588.07 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126080552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).