[2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid

C10H6BrClN4O4 — CID 174215890

IUPAC[2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid
SMILES[2H]Oc1c(Cl)cc(NN=C(C#N)C(=O)NC(=O)O)cc1Br
InChIInChI=1S/C10H6BrClN4O4/c11-5-1-4(2-6(12)8(5)17)15-16-7(3-13)9(18)14-10(19)20/h1-2,15,17H,(H,14,18)(H,19,20)/i/hD
InChIKeyCYZXJAHMLQKNCH-DYCDLGHISA-N
MW362.55 g/mol
LogP1.89
Rot. Bonds4

About [2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid

[2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid (PubChem CID 174215890) has the molecular formula C10H6BrClN4O4 and a molecular weight of 362.55 g/mol. Its IUPAC name is [2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid.

Molecular Properties

Compound Name[2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid
PubChem CID174215890
Molecular FormulaC10H6BrClN4O4
Molecular Weight362.55 g/mol
Exact Mass360.93
IUPAC Name[2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid
SMILES[2H]Oc1c(Cl)cc(NN=C(C#N)C(=O)NC(=O)O)cc1Br
InChIInChI=1S/C10H6BrClN4O4/c11-5-1-4(2-6(12)8(5)17)15-16-7(3-13)9(18)14-10(19)20/h1-2,15,17H,(H,14,18)(H,19,20)/i/hD
InChIKeyCYZXJAHMLQKNCH-DYCDLGHISA-N
XLogP1.89
TPSA134.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-5-chloro-4-hydroxyphenyl)hydrazinylidene]propanedinitrile
CID 169338715
[2-[[3-chloro-4-[1-(4-chlorophenyl)-1-cyanoethyl]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamic acid
CID 173389699
ethyl N-[2-[[4-(3-bromo-4-nitrophenoxy)-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 155637494
ethyl N-[2-[[3-bromo-5-chloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 175746824
[(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
CID 155268357
[2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
CID 175922208
(1Z)-N-(4-bromoanilino)-2-hydrazinyl-2-oxoethanimidoyl cyanide
CID 6266505
[(2Z)-2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-propylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
CID 155268856
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-bromobenzoic acid
CID 172978511
ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 166060533
[2-cyano-2-[[3,5-dichloro-4-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
CID 174053926
[2-cyano-2-[[3,5-dichloro-4-[[2-[(2-fluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
CID 175922205

Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid?
The IUPAC name of [2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid (CID 174215890) is [2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid.
What is the SMILES notation for [2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid?
The canonical SMILES for [2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid is [2H]Oc1c(Cl)cc(NN=C(C#N)C(=O)NC(=O)O)cc1Br.
What is the InChIKey of [2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid?
The InChIKey is CYZXJAHMLQKNCH-DYCDLGHISA-N. The full InChI is InChI=1S/C10H6BrClN4O4/c11-5-1-4(2-6(12)8(5)17)15-16-7(3-13)9(18)14-10(19)20/h1-2,15,17H,(H,14,18)(H,19,20)/i/hD.
What are the key properties of [2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid?
[2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid has a molecular weight of 362.55 g/mol, XLogP of 1.89, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-bromo-5-chloro-4-deuteriooxyphenyl)hydrazinylidene]-2-cyanoacetyl]carbamic acid is sourced from PubChem (CID 174215890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).