ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate

C20H20N2O5 — CID 16959263

IUPACethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2cccc3c2CCCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O5/c1-2-27-20(24)15-10-14(11-16(12-15)22(25)26)19(23)21-18-9-5-7-13-6-3-4-8-17(13)18/h5,7,9-12H,2-4,6,8H2,1H3,(H,21,23)
InChIKeyCWGALERWXSSLKP-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.90
Rot. Bonds5

About ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate

ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate (PubChem CID 16959263) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate.

Molecular Properties

Compound Nameethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate
PubChem CID16959263
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Nameethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2cccc3c2CCCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O5/c1-2-27-20(24)15-10-14(11-16(12-15)22(25)26)19(23)21-18-9-5-7-13-6-3-4-8-17(13)18/h5,7,9-12H,2-4,6,8H2,1H3,(H,21,23)
InChIKeyCWGALERWXSSLKP-UHFFFAOYSA-N
XLogP3.90
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
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

ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
CID 18286678
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[(2,5-difluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26360798
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[(4-bromo-2-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26363152
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
ethyl 3-nitro-5-[[2-(pyrazol-1-ylmethyl)phenyl]carbamoyl]benzoate
CID 43068785
ethyl 3-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-5-nitrobenzoate
CID 33303189
1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 3379154

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate?
The IUPAC name of ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate (CID 16959263) is ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate.
What is the SMILES notation for ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate?
The canonical SMILES for ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate is CCOC(=O)c1cc(C(=O)Nc2cccc3c2CCCC3)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate?
The InChIKey is CWGALERWXSSLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-2-27-20(24)15-10-14(11-16(12-15)22(25)26)19(23)21-18-9-5-7-13-6-3-4-8-17(13)18/h5,7,9-12H,2-4,6,8H2,1H3,(H,21,23).
What are the key properties of ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate?
ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate has a molecular weight of 368.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-5-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)benzoate is sourced from PubChem (CID 16959263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).