N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide

C20H16N2O4 — CID 1121272

IUPACN-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O4/c1-26-18-10-8-14(11-17(18)22(24)25)20(23)21-16-9-7-13-6-5-12-3-2-4-15(16)19(12)13/h2-4,7-11H,5-6H2,1H3,(H,21,23)
InChIKeyFPEMHFSGJXUXAN-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.11
Rot. Bonds4

About N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide

N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide (PubChem CID 1121272) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide
PubChem CID1121272
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC NameN-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O4/c1-26-18-10-8-14(11-17(18)22(24)25)20(23)21-16-9-7-13-6-5-12-3-2-4-15(16)19(12)13/h2-4,7-11H,5-6H2,1H3,(H,21,23)
InChIKeyFPEMHFSGJXUXAN-UHFFFAOYSA-N
XLogP4.11
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-isoquinolin-5-yl-4-methoxy-3-nitrobenzamide
CID 8763192
N-(2-acetylphenyl)-4-methoxy-3-nitrobenzamide
CID 7948545
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
N-(3-chloro-2-fluorophenyl)-4-methoxy-3-nitrobenzamide
CID 51145763
N-(1,2-dihydroacenaphthylen-5-yl)-2,3-dimethoxybenzamide
CID 7533068
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
CID 1260419
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
N-(4-methoxynaphthalen-1-yl)-4-nitrobenzamide
CID 4049338
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931
N-(5-chloro-2-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 2268452
4-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide
CID 55776443

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide (CID 1121272) is N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide?
The InChIKey is FPEMHFSGJXUXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-26-18-10-8-14(11-17(18)22(24)25)20(23)21-16-9-7-13-6-5-12-3-2-4-15(16)19(12)13/h2-4,7-11H,5-6H2,1H3,(H,21,23).
What are the key properties of N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide?
N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide has a molecular weight of 348.36 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroacenaphthylen-5-yl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1121272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).