N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide

C15H18BrN4O3- — CID 135856029

IUPACN,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide
SMILESCN(C)C(=O)[O-].C[n+]1cc(O)ccc1/N=N/c1ccccc1.[Br-]
InChIInChI=1S/C12H11N3O.C3H7NO2.BrH/c1-15-9-11(16)7-8-12(15)14-13-10-5-3-2-4-6-10;1-4(2)3(5)6;/h2-9H,1H3;1-2H3,(H,5,6);1H/p-1
InChIKeySAMPPFDTORWLNJ-UHFFFAOYSA-M
MW382.24 g/mol
LogP-1.47
Rot. Bonds2

About N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide

N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide (PubChem CID 135856029) has the molecular formula C15H18BrN4O3- and a molecular weight of 382.24 g/mol. Its IUPAC name is N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide.

Molecular Properties

Compound NameN,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide
PubChem CID135856029
Molecular FormulaC15H18BrN4O3-
Molecular Weight382.24 g/mol
Exact Mass381.06
IUPAC NameN,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide
SMILESCN(C)C(=O)[O-].C[n+]1cc(O)ccc1/N=N/c1ccccc1.[Br-]
InChIInChI=1S/C12H11N3O.C3H7NO2.BrH/c1-15-9-11(16)7-8-12(15)14-13-10-5-3-2-4-6-10;1-4(2)3(5)6;/h2-9H,1H3;1-2H3,(H,5,6);1H/p-1
InChIKeySAMPPFDTORWLNJ-UHFFFAOYSA-M
XLogP-1.47
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethylcarbamate;1,6-dimethylpyridin-1-ium-3-ol;bromide
CID 21152720
4-phenyldiazenylbenzoic acid
CID 15276
ethane;1-(4-phenyldiazenylphenyl)ethanone
CID 165138177
4-[[2-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]phenol
CID 174765894
carboxy-(4-phenyldiazenylphenyl)carbamic acid
CID 175154168
diphenyldiazene;urea
CID 175083568
N,N-dimethylcarbamate;2-iodo-1-methylpyridin-1-ium-3-ol;hydroiodide
CID 21151622
4-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]phenol
CID 135852852
4-[(3-hydroxyphenyl)diazenyl]benzoic acid
CID 101366550
N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87610304
N,N-dibenzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87676353
5-hydroxy-2-phenyldiazenylbenzenesulfonamide
CID 137184602

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide?
The IUPAC name of N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide (CID 135856029) is N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide.
What is the SMILES notation for N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide?
The canonical SMILES for N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide is CN(C)C(=O)[O-].C[n+]1cc(O)ccc1/N=N/c1ccccc1.[Br-].
What is the InChIKey of N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide?
The InChIKey is SAMPPFDTORWLNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11N3O.C3H7NO2.BrH/c1-15-9-11(16)7-8-12(15)14-13-10-5-3-2-4-6-10;1-4(2)3(5)6;/h2-9H,1H3;1-2H3,(H,5,6);1H/p-1.
What are the key properties of N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide?
N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide has a molecular weight of 382.24 g/mol, XLogP of -1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylcarbamate;1-methyl-6-phenyldiazenylpyridin-1-ium-3-ol;bromide is sourced from PubChem (CID 135856029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).