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

C24H15Cl2N3O5 — CID 2835737

IUPAC2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one
SMILESCC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C24H15Cl2N3O5/c1-12(30)20-22(17-3-2-4-19(29(33)34)21(17)24(20)32)28-16-7-5-15(6-8-16)27-11-13-9-14(25)10-18(26)23(13)31/h2-11,20,31H,1H3/b27-11+,28-22+
InChIKeyBSZCPDXOUFBMEN-PFNFCMEGSA-N
MW496.31 g/mol
LogP5.88
Rot. Bonds5

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

2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one (PubChem CID 2835737) has the molecular formula C24H15Cl2N3O5 and a molecular weight of 496.31 g/mol. Its IUPAC name is 2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one.

Molecular Properties

Compound Name2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one
PubChem CID2835737
Molecular FormulaC24H15Cl2N3O5
Molecular Weight496.31 g/mol
Exact Mass495.04
IUPAC Name2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one
SMILESCC(=O)C1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C24H15Cl2N3O5/c1-12(30)20-22(17-3-2-4-19(29(33)34)21(17)24(20)32)28-16-7-5-15(6-8-16)27-11-13-9-14(25)10-18(26)23(13)31/h2-11,20,31H,1H3/b27-11+,28-22+
InChIKeyBSZCPDXOUFBMEN-PFNFCMEGSA-N
XLogP5.88
TPSA122.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.31
LogP ≤ 55.88
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-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one
CID 2835728
2-acetyl-3-(3-acetylphenyl)imino-7-nitroinden-1-one
CID 2835702
2,4-dichloro-6-[(4-chloro-3-nitrophenyl)iminomethyl]phenol
CID 631330
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-dichloro-6-[[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 3279697
(2S)-2-acetyl-3-(3-chlorophenyl)imino-6-nitroinden-1-one
CID 6544582
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
(2R)-2-acetyl-3-(2-ethylphenyl)imino-4-nitroinden-1-one
CID 98236510
2,4-dichloro-6-[[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3698846
2,4-dichloro-6-[(3-chlorophenyl)iminomethyl]phenol
CID 710336
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one?
The IUPAC name of 2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one (CID 2835737) is 2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one.
What is the SMILES notation for 2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one?
The canonical SMILES for 2-acetyl-3-[4-[(3,5-dichloro-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(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of 2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one?
The InChIKey is BSZCPDXOUFBMEN-PFNFCMEGSA-N. The full InChI is InChI=1S/C24H15Cl2N3O5/c1-12(30)20-22(17-3-2-4-19(29(33)34)21(17)24(20)32)28-16-7-5-15(6-8-16)27-11-13-9-14(25)10-18(26)23(13)31/h2-11,20,31H,1H3/b27-11+,28-22+.
What are the key properties of 2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one?
2-acetyl-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one has a molecular weight of 496.31 g/mol, XLogP of 5.88, 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-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]imino-7-nitroinden-1-one is sourced from PubChem (CID 2835737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).