ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate

C17H14N6O5 — CID 26729054

IUPACethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N6O5/c1-2-28-17(25)12-7-11(8-15(9-12)23(26)27)16(24)19-13-3-5-14(6-4-13)22-10-18-20-21-22/h3-10H,2H2,1H3,(H,19,24)
InChIKeyBXCGQYXPSVZNOH-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.00
Rot. Bonds6

About ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate

ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate (PubChem CID 26729054) has the molecular formula C17H14N6O5 and a molecular weight of 382.34 g/mol. Its IUPAC name is ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
PubChem CID26729054
Molecular FormulaC17H14N6O5
Molecular Weight382.34 g/mol
Exact Mass382.10
IUPAC Nameethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N6O5/c1-2-28-17(25)12-7-11(8-15(9-12)23(26)27)16(24)19-13-3-5-14(6-4-13)22-10-18-20-21-22/h3-10H,2H2,1H3,(H,19,24)
InChIKeyBXCGQYXPSVZNOH-UHFFFAOYSA-N
XLogP2.00
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.00
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

methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
CID 26729292
ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate
CID 36722501
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[(4-fluorophenyl)carbamoyl]-5-nitrobenzoate
CID 26915534
4-nitro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 17011174
ethyl 3-[(1-methylpyrazol-3-yl)carbamoyl]-5-nitrobenzoate
CID 16962876
ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
CID 46809534
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
ethyl 3-(1,3-benzodioxol-5-ylcarbamoyl)-5-nitrobenzoate
CID 8701091
N-(4-ethylphenyl)-4-(tetrazol-1-yl)benzamide
CID 7465186
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
2-chloro-4-nitro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 7930073

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate?
The IUPAC name of ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate (CID 26729054) is ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate?
The canonical SMILES for ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate is CCOC(=O)c1cc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate?
The InChIKey is BXCGQYXPSVZNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O5/c1-2-28-17(25)12-7-11(8-15(9-12)23(26)27)16(24)19-13-3-5-14(6-4-13)22-10-18-20-21-22/h3-10H,2H2,1H3,(H,19,24).
What are the key properties of ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate?
ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate has a molecular weight of 382.34 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 26729054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).