N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide

C23H24ClN3O5 — CID 118715801

IUPACN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)N/N=C/C2=C(Cl)c3cc(C)c(C)cc3CCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H24ClN3O5/c1-13-8-15-6-5-7-16(22(24)17(15)9-14(13)2)12-25-26-23(28)18-10-20(31-3)21(32-4)11-19(18)27(29)30/h8-12H,5-7H2,1-4H3,(H,26,28)/b25-12+
InChIKeyQFMOSWJSXSVWAX-BRJLIKDPSA-N
MW457.91 g/mol
LogP4.93
Rot. Bonds6

About N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide

N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 118715801) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID118715801
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC NameN-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)N/N=C/C2=C(Cl)c3cc(C)c(C)cc3CCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H24ClN3O5/c1-13-8-15-6-5-7-16(22(24)17(15)9-14(13)2)12-25-26-23(28)18-10-20(31-3)21(32-4)11-19(18)27(29)30/h8-12H,5-7H2,1-4H3,(H,26,28)/b25-12+
InChIKeyQFMOSWJSXSVWAX-BRJLIKDPSA-N
XLogP4.93
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

LASSBio-881
CID 135779789
N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide
CID 118715790
2-(4,5-dimethoxy-2-nitrophenyl)-N'-[(E)-(4-methoxyphenyl)methylidene]acetohydrazide
CID 6881954
2-(4,5-dimethoxy-2-nitrophenyl)-N'-[(E)-phenylmethylidene]acetohydrazide
CID 6881958
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 5331330
N-[(E)-benzylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide
CID 44431301
3,4-Dimethoxy-N'-(2-nitrobenzylidene)benzohydrazide
CID 6868894
4,5-dimethoxy-2-nitro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 7626549
N'-[(E)-(4,5-Dimethoxy-2-nitrophenyl)methylidene]-2-methylbenzohydrazide
CID 9562831
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-fluorobenzamide
CID 9016564
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-fluorobenzamide
CID 9235371
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211151

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide (CID 118715801) is N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)N/N=C/C2=C(Cl)c3cc(C)c(C)cc3CCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is QFMOSWJSXSVWAX-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c1-13-8-15-6-5-7-16(22(24)17(15)9-14(13)2)12-25-26-23(28)18-10-20(31-3)21(32-4)11-19(18)27(29)30/h8-12H,5-7H2,1-4H3,(H,26,28)/b25-12+.
What are the key properties of N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide?
N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 457.91 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 118715801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).