3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide

C20H16BrN3O3 — CID 163180106

IUPAC3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide
SMILESO=C(NN=C(c1ccccc1)c1ccccc1Br)c1cccc([NH+]([O-])O)c1
InChIInChI=1S/C20H16BrN3O3/c21-18-12-5-4-11-17(18)19(14-7-2-1-3-8-14)22-23-20(25)15-9-6-10-16(13-15)24(26)27/h1-13,24,26H,(H,23,25)
InChIKeyYTXLQFGOCSDULX-UHFFFAOYSA-N
MW426.27 g/mol
LogP3.03
Rot. Bonds5

About 3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide

3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide (PubChem CID 163180106) has the molecular formula C20H16BrN3O3 and a molecular weight of 426.27 g/mol. Its IUPAC name is 3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide
PubChem CID163180106
Molecular FormulaC20H16BrN3O3
Molecular Weight426.27 g/mol
Exact Mass425.04
IUPAC Name3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide
SMILESO=C(NN=C(c1ccccc1)c1ccccc1Br)c1cccc([NH+]([O-])O)c1
InChIInChI=1S/C20H16BrN3O3/c21-18-12-5-4-11-17(18)19(14-7-2-1-3-8-14)22-23-20(25)15-9-6-10-16(13-15)24(26)27/h1-13,24,26H,(H,23,25)
InChIKeyYTXLQFGOCSDULX-UHFFFAOYSA-N
XLogP3.03
TPSA89.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 6872195
N-(benzhydrylideneamino)-2-hydroxybenzamide
CID 24574931
3-methyl-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 6522388
2-bromo-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]benzamide
CID 6084875
2-bromo-N-[1-(4-methylphenyl)propylideneamino]benzamide
CID 3635531
2-bromo-N'-(3-nitrobenzoyl)benzohydrazide
CID 3817940
N-[(Z)-[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]naphthalene-2-carboxamide
CID 135853166
3-bromo-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]benzamide
CID 5332759
1-N,3-N-bis[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzene-1,3-dicarboxamide
CID 135656933
2-bromo-N-[(Z)-1-(4-methyl-3-nitrophenyl)ethylideneamino]benzamide
CID 6145272
N-[[[4-(dimethylamino)phenyl]-phenylmethylidene]amino]-3,5-dinitrobenzamide
CID 3090062
2-bromo-N-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]benzamide
CID 5050427

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide (CID 163180106) is 3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide is O=C(NN=C(c1ccccc1)c1ccccc1Br)c1cccc([NH+]([O-])O)c1.
What is the InChIKey of 3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide?
The InChIKey is YTXLQFGOCSDULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3/c21-18-12-5-4-11-17(18)19(14-7-2-1-3-8-14)22-23-20(25)15-9-6-10-16(13-15)24(26)27/h1-13,24,26H,(H,23,25).
What are the key properties of 3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide?
3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide has a molecular weight of 426.27 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2-bromophenyl)-phenylmethylidene]amino]carbamoyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163180106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).