ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate

C18H16N6O5 — CID 36722501

IUPACethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N6O5/c1-3-29-18(26)13-7-12(8-15(9-13)24(27)28)17(25)20-14-4-5-16(11(2)6-14)23-10-19-21-22-23/h4-10H,3H2,1-2H3,(H,20,25)
InChIKeyOTSAKAIXOISVGX-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.31
Rot. Bonds6

About ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 36722501) has the molecular formula C18H16N6O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate
PubChem CID36722501
Molecular FormulaC18H16N6O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC Nameethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N6O5/c1-3-29-18(26)13-7-12(8-15(9-13)24(27)28)17(25)20-14-4-5-16(11(2)6-14)23-10-19-21-22-23/h4-10H,3H2,1-2H3,(H,20,25)
InChIKeyOTSAKAIXOISVGX-UHFFFAOYSA-N
XLogP2.31
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729054
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729292
3,4,5-triethoxy-N-[3-methyl-4-(tetrazol-1-yl)phenyl]benzamide
CID 46569736
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
CID 46809534
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091
ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
CID 16962876
2-amino-N-[3-methyl-4-(tetrazol-1-yl)phenyl]acetamide
CID 43713144
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
ethyl 3-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 18290874
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate (CID 36722501) is ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is OTSAKAIXOISVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O5/c1-3-29-18(26)13-7-12(8-15(9-13)24(27)28)17(25)20-14-4-5-16(11(2)6-14)23-10-19-21-22-23/h4-10H,3H2,1-2H3,(H,20,25).
What are the key properties of ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 396.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 36722501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).