1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine

C20H11Br2N3O3 — CID 3538570

IUPAC1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccc(Br)cc4)oc3c2)ccc1Br
InChIInChI=1S/C20H11Br2N3O3/c21-14-4-2-13(3-5-14)20-24-17-8-6-15(10-19(17)28-20)23-11-12-1-7-16(22)18(9-12)25(26)27/h1-11H/b23-11+
InChIKeyYIOODLBXSFRCQE-FOKLQQMPSA-N
MW501.13 g/mol
LogP6.68
Rot. Bonds4

About 1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine

1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine (PubChem CID 3538570) has the molecular formula C20H11Br2N3O3 and a molecular weight of 501.13 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine.

Molecular Properties

Compound Name1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine
PubChem CID3538570
Molecular FormulaC20H11Br2N3O3
Molecular Weight501.13 g/mol
Exact Mass498.92
IUPAC Name1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine
SMILESO=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccc(Br)cc4)oc3c2)ccc1Br
InChIInChI=1S/C20H11Br2N3O3/c21-14-4-2-13(3-5-14)20-24-17-8-6-15(10-19(17)28-20)23-11-12-1-7-16(22)18(9-12)25(26)27/h1-11H/b23-11+
InChIKeyYIOODLBXSFRCQE-FOKLQQMPSA-N
XLogP6.68
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.13
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-nitrophenyl)-N-(4-bromophenyl)methanimine
CID 4180599
1-(4-bromo-3-nitrophenyl)-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanimine
CID 4180598
1-(4-chloro-3-nitrophenyl)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 3543445
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 155545055
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
4-bromo-2-[[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 3502614
3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4209525
2-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-6-nitrophenol
CID 1243589
2-[[2-(3-fluorophenyl)-1,3-benzoxazol-6-yl]iminomethyl]-6-nitrophenolate
CID 7035727
4-bromo-2-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-6-yl]iminomethyl]phenol
CID 135633836
N-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]acetamide
CID 3598154
(E)-3-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]prop-2-enoic acid
CID 1381191

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine?
The IUPAC name of 1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine (CID 3538570) is 1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine.
What is the SMILES notation for 1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine?
The canonical SMILES for 1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine is O=[N+]([O-])c1cc(/C=N/c2ccc3nc(-c4ccc(Br)cc4)oc3c2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine?
The InChIKey is YIOODLBXSFRCQE-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H11Br2N3O3/c21-14-4-2-13(3-5-14)20-24-17-8-6-15(10-19(17)28-20)23-11-12-1-7-16(22)18(9-12)25(26)27/h1-11H/b23-11+.
What are the key properties of 1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine?
1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine has a molecular weight of 501.13 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrophenyl)-N-[2-(4-bromophenyl)-1,3-benzoxazol-6-yl]methanimine is sourced from PubChem (CID 3538570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).