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

C21H20ClN3O5 — CID 118715790

IUPACN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)N/N=C/C2=C(Cl)c3ccccc3CCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H20ClN3O5/c1-29-18-10-16(17(25(27)28)11-19(18)30-2)21(26)24-23-12-14-8-5-7-13-6-3-4-9-15(13)20(14)22/h3-4,6,9-12H,5,7-8H2,1-2H3,(H,24,26)/b23-12+
InChIKeyLVSRHKSHZFUFKF-FSJBWODESA-N
MW429.86 g/mol
LogP4.31
Rot. Bonds6

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

N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 118715790) has the molecular formula C21H20ClN3O5 and a molecular weight of 429.86 g/mol. Its IUPAC name is N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID118715790
Molecular FormulaC21H20ClN3O5
Molecular Weight429.86 g/mol
Exact Mass429.11
IUPAC NameN-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)N/N=C/C2=C(Cl)c3ccccc3CCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H20ClN3O5/c1-29-18-10-16(17(25(27)28)11-19(18)30-2)21(26)24-23-12-14-8-5-7-13-6-3-4-9-15(13)20(14)22/h3-4,6,9-12H,5,7-8H2,1-2H3,(H,24,26)/b23-12+
InChIKeyLVSRHKSHZFUFKF-FSJBWODESA-N
XLogP4.31
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.31
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'-benzylidene-2-nitro-3,4,5-trimethoxybenzohydrazide
CID 5434191
N-[(E)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide
CID 118715801
3,4-Dimethoxy-N'-(4-nitrobenzylidene)benzohydrazide
CID 6868893
Benzo[1,3]dioxole-5-carboxylic acid (6-nitro-benzo[1,3]dioxol-5-ylmethylene)-hydrazide
CID 6900605
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
2-(4,5-dimethoxy-2-nitrophenyl)-N'-[(E)-(4-nitrophenyl)methylidene]acetohydrazide
CID 6871187
3,4-dimethoxy-N'-(3-nitrobenzylidene)benzohydrazide
CID 6893421
N-[(E)-benzylideneamino]-6-nitro-1,3-benzodioxole-5-carboxamide
CID 44431301
Phthalazine-1,4(2H,3H)-dione, 5-(3,4-dimethoxy-6-nitrobenzylidenamino)-
CID 4271256

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide (CID 118715790) is N-[(E)-(5-chloro-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-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[(E)-(5-chloro-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)c3ccccc3CCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is LVSRHKSHZFUFKF-FSJBWODESA-N. The full InChI is InChI=1S/C21H20ClN3O5/c1-29-18-10-16(17(25(27)28)11-19(18)30-2)21(26)24-23-12-14-8-5-7-13-6-3-4-9-15(13)20(14)22/h3-4,6,9-12H,5,7-8H2,1-2H3,(H,24,26)/b23-12+.
What are the key properties of N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide?
N-[(E)-(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 429.86 g/mol, XLogP of 4.31, 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-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 118715790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).