[methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate

C20H16N2O5 — CID 10522777

IUPAC[methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate
SMILESCN(OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C20H16N2O5/c1-21(27-20(24)15-9-11-17(12-10-15)22(25)26)19(23)13-16-7-4-6-14-5-2-3-8-18(14)16/h2-12H,13H2,1H3
InChIKeyZSKTYKAFMLNCHP-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.52
Rot. Bonds4

About [methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate

[methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate (PubChem CID 10522777) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is [methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate
PubChem CID10522777
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name[methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate
SMILESCN(OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C20H16N2O5/c1-21(27-20(24)15-9-11-17(12-10-15)22(25)26)19(23)13-16-7-4-6-14-5-2-3-8-18(14)16/h2-12H,13H2,1H3
InChIKeyZSKTYKAFMLNCHP-UHFFFAOYSA-N
XLogP3.52
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
CID 11823167
ethyl 2-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)-3-oxopropanoate
CID 10452192
[4-[(2-naphthalen-1-ylacetyl)diazenyl]anilino] 4-nitrobenzoate
CID 3534946
N-methyl-N-[(2-methylphenyl)methyl]-4-nitrobenzamide
CID 27827757
[ethyl(propyl)amino] 4-nitrobenzoate
CID 170345186
(E)-N'-(2-naphthalen-1-ylacetyl)-3-(4-nitrophenyl)prop-2-enehydrazide
CID 17187055
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
CID 25146806
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea
CID 112840095
[bis(trifluoromethyl)amino] 4-nitrobenzoate
CID 1230219
2-cyano-N-methyl-N-(naphthalen-1-ylmethyl)acetamide
CID 115173236

Frequently Asked Questions

What is the IUPAC name of [methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate?
The IUPAC name of [methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate (CID 10522777) is [methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate.
What is the SMILES notation for [methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate?
The canonical SMILES for [methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate is CN(OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Cc1cccc2ccccc12.
What is the InChIKey of [methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate?
The InChIKey is ZSKTYKAFMLNCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-21(27-20(24)15-9-11-17(12-10-15)22(25)26)19(23)13-16-7-4-6-14-5-2-3-8-18(14)16/h2-12H,13H2,1H3.
What are the key properties of [methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate?
[methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate has a molecular weight of 364.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(2-naphthalen-1-ylacetyl)amino] 4-nitrobenzoate is sourced from PubChem (CID 10522777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).