sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate

C14H11BrN3NaO3 — CID 23689600

IUPACsodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate
SMILESCc1nc(Nc2cccc(Br)c2)c(C(N)=O)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C14H12BrN3O3.Na/c1-7-10(14(20)21)6-11(12(16)19)13(17-7)18-9-4-2-3-8(15)5-9;/h2-6H,1H3,(H2,16,19)(H,17,18)(H,20,21);/q;+1/p-1
InChIKeyMIGBDQQXGGICHQ-UHFFFAOYSA-M
MW372.15 g/mol
LogP-1.64
Rot. Bonds4

About sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate

sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate (PubChem CID 23689600) has the molecular formula C14H11BrN3NaO3 and a molecular weight of 372.15 g/mol. Its IUPAC name is sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namesodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate
PubChem CID23689600
Molecular FormulaC14H11BrN3NaO3
Molecular Weight372.15 g/mol
Exact Mass370.99
IUPAC Namesodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate
SMILESCc1nc(Nc2cccc(Br)c2)c(C(N)=O)cc1C(=O)[O-].[Na+]
InChIInChI=1S/C14H12BrN3O3.Na/c1-7-10(14(20)21)6-11(12(16)19)13(17-7)18-9-4-2-3-8(15)5-9;/h2-6H,1H3,(H2,16,19)(H,17,18)(H,20,21);/q;+1/p-1
InChIKeyMIGBDQQXGGICHQ-UHFFFAOYSA-M
XLogP-1.64
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.15
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate?
The IUPAC name of sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate (CID 23689600) is sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate.
What is the SMILES notation for sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate?
The canonical SMILES for sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate is Cc1nc(Nc2cccc(Br)c2)c(C(N)=O)cc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate?
The InChIKey is MIGBDQQXGGICHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12BrN3O3.Na/c1-7-10(14(20)21)6-11(12(16)19)13(17-7)18-9-4-2-3-8(15)5-9;/h2-6H,1H3,(H2,16,19)(H,17,18)(H,20,21);/q;+1/p-1.
What are the key properties of sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate?
sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate has a molecular weight of 372.15 g/mol, XLogP of -1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(3-bromoanilino)-5-carbamoyl-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 23689600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).