methanimidoyl 3-bromobenzenecarboximidate

C8H7BrN2O — CID 126634073

IUPACmethanimidoyl 3-bromobenzenecarboximidate
SMILES[H]/N=C(\O/C=N/[H])c1cccc(Br)c1
InChIInChI=1S/C8H7BrN2O/c9-7-3-1-2-6(4-7)8(11)12-5-10/h1-5,10-11H/b10-5+,11-8-
InChIKeyXHDPWSJISZEUJW-REZFLJOXSA-N
MW227.06 g/mol
LogP2.40
Rot. Bonds2

About methanimidoyl 3-bromobenzenecarboximidate

methanimidoyl 3-bromobenzenecarboximidate (PubChem CID 126634073) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is methanimidoyl 3-bromobenzenecarboximidate.

Molecular Properties

Compound Namemethanimidoyl 3-bromobenzenecarboximidate
PubChem CID126634073
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Namemethanimidoyl 3-bromobenzenecarboximidate
SMILES[H]/N=C(\O/C=N/[H])c1cccc(Br)c1
InChIInChI=1S/C8H7BrN2O/c9-7-3-1-2-6(4-7)8(11)12-5-10/h1-5,10-11H/b10-5+,11-8-
InChIKeyXHDPWSJISZEUJW-REZFLJOXSA-N
XLogP2.40
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3-bromophenyl)-(4-methoxy-3-methylphenyl)methanimine
CID 87178024
1-[[2,3-bis[bis(3-bromophenyl)methylidene]cyclopropylidene]-(3-bromophenyl)methyl]-3-bromobenzene
CID 15456668
1-(3-bromophenyl)-2-(4-methoxyphenyl)ethane-1,2-diimine;methanamine
CID 143630982
1-(3-bromophenyl)-3-methylidenepent-4-en-1-imine
CID 145262246
(3-bromophenyl)-pyrrolidin-1-ylmethanimine
CID 62047755
3-[2-(3-bromophenyl)ethenyl]benzenecarboximidamide
CID 141318088
ethenyl acetate;ethenyl 3-bromobenzoate
CID 162047288
N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene
CID 142324241
ethyl 3-(2-bromoacetyl)benzenecarboximidate
CID 13318672
[(Z)-3-(3-bromophenyl)but-2-enyl] carbamimidothioate
CID 67025440
3-bromo-N-(2,6-dimethylphenyl)-N-(2-methylpropanimidoyl)benzenecarboximidamide
CID 134550788
methanimidoyl 2,4-difluoro-5-(3-fluoroanilino)benzenecarboximidate
CID 143801261

Frequently Asked Questions

What is the IUPAC name of methanimidoyl 3-bromobenzenecarboximidate?
The IUPAC name of methanimidoyl 3-bromobenzenecarboximidate (CID 126634073) is methanimidoyl 3-bromobenzenecarboximidate.
What is the SMILES notation for methanimidoyl 3-bromobenzenecarboximidate?
The canonical SMILES for methanimidoyl 3-bromobenzenecarboximidate is [H]/N=C(\O/C=N/[H])c1cccc(Br)c1.
What is the InChIKey of methanimidoyl 3-bromobenzenecarboximidate?
The InChIKey is XHDPWSJISZEUJW-REZFLJOXSA-N. The full InChI is InChI=1S/C8H7BrN2O/c9-7-3-1-2-6(4-7)8(11)12-5-10/h1-5,10-11H/b10-5+,11-8-.
What are the key properties of methanimidoyl 3-bromobenzenecarboximidate?
methanimidoyl 3-bromobenzenecarboximidate has a molecular weight of 227.06 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanimidoyl 3-bromobenzenecarboximidate is sourced from PubChem (CID 126634073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).