methyl 4-bromobenzenecarboximidate

C8H8BrNO — CID 11127617

IUPACmethyl 4-bromobenzenecarboximidate
SMILES[H]/N=C(\OC)c1ccc(Br)cc1
InChIInChI=1S/C8H8BrNO/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,10H,1H3/b10-8-
InChIKeyHLEWKZFDAZECQR-NTMALXAHSA-N
MW214.06 g/mol
LogP2.42
Rot. Bonds1

About methyl 4-bromobenzenecarboximidate

methyl 4-bromobenzenecarboximidate (PubChem CID 11127617) has the molecular formula C8H8BrNO and a molecular weight of 214.06 g/mol. Its IUPAC name is methyl 4-bromobenzenecarboximidate.

Molecular Properties

Compound Namemethyl 4-bromobenzenecarboximidate
PubChem CID11127617
Molecular FormulaC8H8BrNO
Molecular Weight214.06 g/mol
Exact Mass212.98
IUPAC Namemethyl 4-bromobenzenecarboximidate
SMILES[H]/N=C(\OC)c1ccc(Br)cc1
InChIInChI=1S/C8H8BrNO/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,10H,1H3/b10-8-
InChIKeyHLEWKZFDAZECQR-NTMALXAHSA-N
XLogP2.42
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.06
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Benzenecarboximidic acid, ethyl ester, hydrochloride (1:1)
CID 79249
Methyl benzimidate hydrochloride
CID 5743287
1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
4-Bromobenzyl methyl ether
CID 12662296
Ethyl benzimidate
CID 79250
2-(2-Bromophenyl)-4,5-dihydro-4,4-dimethyloxazole
CID 289296
1-Bromo-4-(ethoxymethyl)benzene
CID 598187
1-Bromo-4-((propan-2-yloxy)methyl)benzene
CID 21876945
Methyl benzimidate
CID 345018
2-(4-Bromophenyl)-4,4-dimethyl-4,5-dihydrooxazole
CID 403395
2-(4-Bromophenyl)-4,5-dihydro-1,3-oxazole
CID 793775
1-Bromo-4-(tert-butoxymethyl)benzene
CID 11096814

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromobenzenecarboximidate?
The IUPAC name of methyl 4-bromobenzenecarboximidate (CID 11127617) is methyl 4-bromobenzenecarboximidate.
What is the SMILES notation for methyl 4-bromobenzenecarboximidate?
The canonical SMILES for methyl 4-bromobenzenecarboximidate is [H]/N=C(\OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-bromobenzenecarboximidate?
The InChIKey is HLEWKZFDAZECQR-NTMALXAHSA-N. The full InChI is InChI=1S/C8H8BrNO/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,10H,1H3/b10-8-.
What are the key properties of methyl 4-bromobenzenecarboximidate?
methyl 4-bromobenzenecarboximidate has a molecular weight of 214.06 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromobenzenecarboximidate is sourced from PubChem (CID 11127617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).