2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid

C10H10BrN3O4 — CID 19617744

IUPAC2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESNC(=O)N/N=C/c1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C10H10BrN3O4/c11-7-1-2-8(18-5-9(15)16)6(3-7)4-13-14-10(12)17/h1-4H,5H2,(H,15,16)(H3,12,14,17)/b13-4+
InChIKeySNXOAWKCMWNHDF-YIXHJXPBSA-N
MW316.11 g/mol
LogP0.91
Rot. Bonds5

About 2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid

2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid (PubChem CID 19617744) has the molecular formula C10H10BrN3O4 and a molecular weight of 316.11 g/mol. Its IUPAC name is 2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
PubChem CID19617744
Molecular FormulaC10H10BrN3O4
Molecular Weight316.11 g/mol
Exact Mass314.99
IUPAC Name2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
SMILESNC(=O)N/N=C/c1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C10H10BrN3O4/c11-7-1-2-8(18-5-9(15)16)6(3-7)4-13-14-10(12)17/h1-4H,5H2,(H,15,16)(H3,12,14,17)/b13-4+
InChIKeySNXOAWKCMWNHDF-YIXHJXPBSA-N
XLogP0.91
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 57368044
[(5-bromo-2-butoxyphenyl)methylideneamino]urea
CID 57360203
[(5-bromo-2-hexoxyphenyl)methylideneamino]urea
CID 168531991
[(Z)-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylideneamino]urea
CID 5347891
[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168533091
[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 1370223
2-[5-bromo-4-[(Z)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19655705
2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19578401
N'-[(Z)-[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 8990212
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
2-[4-bromo-2-[(E)-[(3-ethoxy-4-prop-2-enoxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126316247
[[5-bromo-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]urea
CID 168533054

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid (CID 19617744) is 2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid is NC(=O)N/N=C/c1cc(Br)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid?
The InChIKey is SNXOAWKCMWNHDF-YIXHJXPBSA-N. The full InChI is InChI=1S/C10H10BrN3O4/c11-7-1-2-8(18-5-9(15)16)6(3-7)4-13-14-10(12)17/h1-4H,5H2,(H,15,16)(H3,12,14,17)/b13-4+.
What are the key properties of 2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid?
2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid has a molecular weight of 316.11 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 19617744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).