4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H20ClN3O5 — CID 3909530

IUPAC4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(COc2c(Cl)cc(C=NN3C(=O)C4C5C=CC(C5)C4C3=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C24H20ClN3O5/c1-13-3-2-4-14(7-13)12-33-22-18(25)8-15(9-19(22)28(31)32)11-26-27-23(29)20-16-5-6-17(10-16)21(20)24(27)30/h2-9,11,16-17,20-21H,10,12H2,1H3
InChIKeyXKJQGOBHDNIXGX-UHFFFAOYSA-N
MW465.89 g/mol
LogP4.28
Rot. Bonds6

About 4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3909530) has the molecular formula C24H20ClN3O5 and a molecular weight of 465.89 g/mol. Its IUPAC name is 4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3909530
Molecular FormulaC24H20ClN3O5
Molecular Weight465.89 g/mol
Exact Mass465.11
IUPAC Name4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(COc2c(Cl)cc(C=NN3C(=O)C4C5C=CC(C5)C4C3=O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C24H20ClN3O5/c1-13-3-2-4-14(7-13)12-33-22-18(25)8-15(9-19(22)28(31)32)11-26-27-23(29)20-16-5-6-17(10-16)21(20)24(27)30/h2-9,11,16-17,20-21H,10,12H2,1H3
InChIKeyXKJQGOBHDNIXGX-UHFFFAOYSA-N
XLogP4.28
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-chloro-4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-6-nitrophenoxy]methyl]benzoic acid
CID 5042114
(1R,2R,6S,7R)-4-[[4-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408184
(1R,2R,6S,7R)-4-[[3-bromo-5-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126411794
4-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4281418
(1R,2R,6S,7R)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413539
4-[(5-chloro-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3886057
(1R,2R,6S,7R)-4-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409586
(1R,2S,6R,7R)-4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409060
4-[[3-chloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4579743
(1R,2R,6S,7R)-4-[[3-nitro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409952
(1R,2R,6S,7R)-4-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126407666
(1R,2S,6R,7R)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126410527

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3909530) is 4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cccc(COc2c(Cl)cc(C=NN3C(=O)C4C5C=CC(C5)C4C3=O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XKJQGOBHDNIXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5/c1-13-3-2-4-14(7-13)12-33-22-18(25)8-15(9-19(22)28(31)32)11-26-27-23(29)20-16-5-6-17(10-16)21(20)24(27)30/h2-9,11,16-17,20-21H,10,12H2,1H3.
What are the key properties of 4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 465.89 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-4-[(3-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3909530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).