2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one

C24H16BrN3O5 — CID 2835728

IUPAC2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one
SMILESCC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C24H16BrN3O5/c1-13(29)21-23(18-3-2-4-19(28(32)33)22(18)24(21)31)27-17-8-6-16(7-9-17)26-12-14-11-15(25)5-10-20(14)30/h2-12,21,30H,1H3/b26-12+,27-23+
InChIKeyHOYYOPVQECUWBL-FZPRARTNSA-N
MW506.31 g/mol
LogP5.34
Rot. Bonds5

About 2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one

2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one (PubChem CID 2835728) has the molecular formula C24H16BrN3O5 and a molecular weight of 506.31 g/mol. Its IUPAC name is 2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one.

Molecular Properties

Compound Name2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one
PubChem CID2835728
Molecular FormulaC24H16BrN3O5
Molecular Weight506.31 g/mol
Exact Mass505.03
IUPAC Name2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one
SMILESCC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C24H16BrN3O5/c1-13(29)21-23(18-3-2-4-19(28(32)33)22(18)24(21)31)27-17-8-6-16(7-9-17)26-12-14-11-15(25)5-10-20(14)30/h2-12,21,30H,1H3/b26-12+,27-23+
InChIKeyHOYYOPVQECUWBL-FZPRARTNSA-N
XLogP5.34
TPSA122.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.31
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one
CID 2835737
2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one
CID 2835702
4-[(2-acetyl-4-nitro-3-oxoinden-1-ylidene)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 11836219
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
(2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one
CID 98236510
N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-N-methylacetamide
CID 913370
1-[(5-bromo-2-hydroxyphenyl)methylideneamino]anthracene-9,10-dione
CID 136880936
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid
CID 4779411
4-bromo-2-[(4-sulfanylphenyl)iminomethyl]phenol
CID 135692449
4-bromo-2-[(4-fluorophenyl)iminomethyl]phenol
CID 707393
4-bromo-2-[(Z)-2-nitroprop-1-enyl]phenol
CID 96838868

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one?
The IUPAC name of 2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one (CID 2835728) is 2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one.
What is the SMILES notation for 2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one?
The canonical SMILES for 2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one is CC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cc(Br)ccc2O)cc1.
What is the InChIKey of 2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one?
The InChIKey is HOYYOPVQECUWBL-FZPRARTNSA-N. The full InChI is InChI=1S/C24H16BrN3O5/c1-13(29)21-23(18-3-2-4-19(28(32)33)22(18)24(21)31)27-17-8-6-16(7-9-17)26-12-14-11-15(25)5-10-20(14)30/h2-12,21,30H,1H3/b26-12+,27-23+.
What are the key properties of 2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one?
2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one has a molecular weight of 506.31 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one is sourced from PubChem (CID 2835728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).