5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide

C12H9BrCl2N2O2S — CID 107661600

IUPAC5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide
SMILESNNC(=O)c1ccc(COc2cc(Cl)c(Br)cc2Cl)s1
InChIInChI=1S/C12H9BrCl2N2O2S/c13-7-3-9(15)10(4-8(7)14)19-5-6-1-2-11(20-6)12(18)17-16/h1-4H,5,16H2,(H,17,18)
InChIKeyAFSMRJPBTXRQPW-UHFFFAOYSA-N
MW396.09 g/mol
LogP4.00
Rot. Bonds4

About 5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide

5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide (PubChem CID 107661600) has the molecular formula C12H9BrCl2N2O2S and a molecular weight of 396.09 g/mol. Its IUPAC name is 5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide
PubChem CID107661600
Molecular FormulaC12H9BrCl2N2O2S
Molecular Weight396.09 g/mol
Exact Mass393.89
IUPAC Name5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide
SMILESNNC(=O)c1ccc(COc2cc(Cl)c(Br)cc2Cl)s1
InChIInChI=1S/C12H9BrCl2N2O2S/c13-7-3-9(15)10(4-8(7)14)19-5-6-1-2-11(20-6)12(18)17-16/h1-4H,5,16H2,(H,17,18)
InChIKeyAFSMRJPBTXRQPW-UHFFFAOYSA-N
XLogP4.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.09
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chlorophenoxy)methyl]thiophene-2-carbohydrazide
CID 55212226
5-[(4-bromo-2,5-dichlorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 107661607
5-[(3-chloro-2-cyanophenoxy)methyl]thiophene-2-carbohydrazide
CID 114323992
6-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbohydrazide
CID 107661620
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carbohydrazide
CID 63575986
5-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carbohydrazide
CID 102724829
5-[(2,6-difluorophenoxy)methyl]thiophene-2-carbohydrazide
CID 81267986
5-[(4-cyano-2-methoxyphenoxy)methyl]thiophene-2-carbohydrazide
CID 63575117
5-[(2,3,6-trimethylphenoxy)methyl]thiophene-2-carbohydrazide
CID 63576610
5-[[4-(2-oxopropyl)phenoxy]methyl]thiophene-2-carbohydrazide
CID 115496156
5-[(3-methyl-4-propan-2-ylphenoxy)methyl]thiophene-2-carbohydrazide
CID 63576843
[3-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 107656486

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide (CID 107661600) is 5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide is NNC(=O)c1ccc(COc2cc(Cl)c(Br)cc2Cl)s1.
What is the InChIKey of 5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide?
The InChIKey is AFSMRJPBTXRQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2N2O2S/c13-7-3-9(15)10(4-8(7)14)19-5-6-1-2-11(20-6)12(18)17-16/h1-4H,5,16H2,(H,17,18).
What are the key properties of 5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide?
5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide has a molecular weight of 396.09 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,5-dichlorophenoxy)methyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 107661600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).