N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide

C15H13N3O5 — CID 874576

IUPACN-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-23-13-7-4-10(8-12(13)18(21)22)15(20)17-11-5-2-9(3-6-11)14(16)19/h2-8H,1H3,(H2,16,19)(H,17,20)
InChIKeyJXHSJUAPWJKPLE-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.95
Rot. Bonds5

About N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide

N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide (PubChem CID 874576) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide
PubChem CID874576
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC NameN-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-23-13-7-4-10(8-12(13)18(21)22)15(20)17-11-5-2-9(3-6-11)14(16)19/h2-8H,1H3,(H2,16,19)(H,17,20)
InChIKeyJXHSJUAPWJKPLE-UHFFFAOYSA-N
XLogP1.95
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide (CID 874576) is N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide?
The InChIKey is JXHSJUAPWJKPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-23-13-7-4-10(8-12(13)18(21)22)15(20)17-11-5-2-9(3-6-11)14(16)19/h2-8H,1H3,(H2,16,19)(H,17,20).
What are the key properties of N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide?
N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide has a molecular weight of 315.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoylphenyl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 874576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).