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

C16H12N6O5 — CID 26729292

IUPACmethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N6O5/c1-27-16(24)11-6-10(7-14(8-11)22(25)26)15(23)18-12-2-4-13(5-3-12)21-9-17-19-20-21/h2-9H,1H3,(H,18,23)
InChIKeyMCOAIJGPEVROTP-UHFFFAOYSA-N
MW368.31 g/mol
LogP1.61
Rot. Bonds5

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

methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate (PubChem CID 26729292) has the molecular formula C16H12N6O5 and a molecular weight of 368.31 g/mol. Its IUPAC name is methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
PubChem CID26729292
Molecular FormulaC16H12N6O5
Molecular Weight368.31 g/mol
Exact Mass368.09
IUPAC Namemethyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N6O5/c1-27-16(24)11-6-10(7-14(8-11)22(25)26)15(23)18-12-2-4-13(5-3-12)21-9-17-19-20-21/h2-9H,1H3,(H,18,23)
InChIKeyMCOAIJGPEVROTP-UHFFFAOYSA-N
XLogP1.61
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 51.61
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
4-nitro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 17011174
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
ethyl 3-[[3-methyl-4-(tetrazol-1-yl)phenyl]carbamoyl]-5-nitrobenzoate
CID 36722501
methyl 3-[(4-methylsulfanylphenyl)carbamoyl]-5-nitrobenzoate
CID 42369712
2-chloro-4-nitro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 7930073
3,4,5-trimethoxy-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 17012125
4-bromo-3,5-dimethoxy-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 26705752
methyl 4-[[3-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 862155
3,5-dinitro-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
CID 44726593
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
methyl 3-[(3-chloro-4-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 2590771

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate (CID 26729292) is methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate is COC(=O)c1cc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate?
The InChIKey is MCOAIJGPEVROTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O5/c1-27-16(24)11-6-10(7-14(8-11)22(25)26)15(23)18-12-2-4-13(5-3-12)21-9-17-19-20-21/h2-9H,1H3,(H,18,23).
What are the key properties of methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate?
methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate has a molecular weight of 368.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[[4-(tetrazol-1-yl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 26729292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).