2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid

C14H11N3O5 — CID 72947478

IUPAC2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid
SMILESCc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C14H11N3O5/c1-8-3-2-4-12(15-8)16-13(18)10-6-5-9(17(21)22)7-11(10)14(19)20/h2-7H,1H3,(H,19,20)(H,15,16,18)
InChIKeyHYLYCYQXJVPDAK-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.25
Rot. Bonds4

About 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid

2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid (PubChem CID 72947478) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid
PubChem CID72947478
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid
SMILESCc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C14H11N3O5/c1-8-3-2-4-12(15-8)16-13(18)10-6-5-9(17(21)22)7-11(10)14(19)20/h2-7H,1H3,(H,19,20)(H,15,16,18)
InChIKeyHYLYCYQXJVPDAK-UHFFFAOYSA-N
XLogP2.25
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.25
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 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid (CID 72947478) is 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid is Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)n1.
What is the InChIKey of 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid?
The InChIKey is HYLYCYQXJVPDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5/c1-8-3-2-4-12(15-8)16-13(18)10-6-5-9(17(21)22)7-11(10)14(19)20/h2-7H,1H3,(H,19,20)(H,15,16,18).
What are the key properties of 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid?
2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid has a molecular weight of 301.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-pyridinyl)carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 72947478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).