N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide

C16H15N3O6 — CID 743957

IUPACN-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(C(N)=O)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H15N3O6/c1-24-13-7-11(12(19(22)23)8-14(13)25-2)16(21)18-10-5-3-9(4-6-10)15(17)20/h3-8H,1-2H3,(H2,17,20)(H,18,21)
InChIKeyBULPARYMZQDASZ-UHFFFAOYSA-N
MW345.31 g/mol
LogP1.96
Rot. Bonds6

About N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide

N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 743957) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide
PubChem CID743957
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC NameN-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(C(N)=O)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H15N3O6/c1-24-13-7-11(12(19(22)23)8-14(13)25-2)16(21)18-10-5-3-9(4-6-10)15(17)20/h3-8H,1-2H3,(H2,17,20)(H,18,21)
InChIKeyBULPARYMZQDASZ-UHFFFAOYSA-N
XLogP1.96
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide (CID 743957) is N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc(C(N)=O)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is BULPARYMZQDASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-24-13-7-11(12(19(22)23)8-14(13)25-2)16(21)18-10-5-3-9(4-6-10)15(17)20/h3-8H,1-2H3,(H2,17,20)(H,18,21).
What are the key properties of N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide?
N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 345.31 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 743957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).