N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide

C14H12BrNO2 — CID 58399528

IUPACN-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide
SMILESCOc1ccc(/[N+]([O-])=C\c2ccccc2)cc1Br
InChIInChI=1S/C14H12BrNO2/c1-18-14-8-7-12(9-13(14)15)16(17)10-11-5-3-2-4-6-11/h2-10H,1H3/b16-10+
InChIKeyWDTDUCJRALHCRE-MHWRWJLKSA-N
MW306.16 g/mol
LogP3.72
Rot. Bonds3

About N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide

N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide (PubChem CID 58399528) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide
PubChem CID58399528
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC NameN-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide
SMILESCOc1ccc(/[N+]([O-])=C\c2ccccc2)cc1Br
InChIInChI=1S/C14H12BrNO2/c1-18-14-8-7-12(9-13(14)15)16(17)10-11-5-3-2-4-6-11/h2-10H,1H3/b16-10+
InChIKeyWDTDUCJRALHCRE-MHWRWJLKSA-N
XLogP3.72
TPSA35.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-methoxy-2-phenylbenzonitrile
CID 175277846
4-benzhydryl-2-bromo-1-methoxybenzene
CID 12672614
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]aniline
CID 6073337
2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol
CID 66057473
N-(4-chlorophenyl)-1-(2-methoxyphenyl)methanimine oxide
CID 573960
2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347703
1-(3-bromo-4-methoxyphenyl)-2,2-dimethylcyclopropan-1-amine
CID 83743390
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-nitroaniline
CID 9059222
1-bromo-2-methoxybenzene;ethane
CID 91096433
N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline
CID 18512278
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
1-benzyl-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 1067931

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide?
The IUPAC name of N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide (CID 58399528) is N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide.
What is the SMILES notation for N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide?
The canonical SMILES for N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide is COc1ccc(/[N+]([O-])=C\c2ccccc2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide?
The InChIKey is WDTDUCJRALHCRE-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-18-14-8-7-12(9-13(14)15)16(17)10-11-5-3-2-4-6-11/h2-10H,1H3/b16-10+.
What are the key properties of N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide?
N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide has a molecular weight of 306.16 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxyphenyl)-1-phenylmethanimine oxide is sourced from PubChem (CID 58399528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).