carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid

C16H23N3O6 — CID 66927028

IUPACcarboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid
SMILESCc1c(N(C(=O)O)C(=O)O)nc(C(C)(C)C)c([N+](=O)[O-])c1C(C)(C)C
InChIInChI=1S/C16H23N3O6/c1-8-9(15(2,3)4)10(19(24)25)11(16(5,6)7)17-12(8)18(13(20)21)14(22)23/h1-7H3,(H,20,21)(H,22,23)
InChIKeyFBVBNKHECSMIDH-UHFFFAOYSA-N
MW353.38 g/mol
LogP4.06
Rot. Bonds2

About carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid

carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid (PubChem CID 66927028) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid.

Molecular Properties

Compound Namecarboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid
PubChem CID66927028
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Namecarboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid
SMILESCc1c(N(C(=O)O)C(=O)O)nc(C(C)(C)C)c([N+](=O)[O-])c1C(C)(C)C
InChIInChI=1S/C16H23N3O6/c1-8-9(15(2,3)4)10(19(24)25)11(16(5,6)7)17-12(8)18(13(20)21)14(22)23/h1-7H3,(H,20,21)(H,22,23)
InChIKeyFBVBNKHECSMIDH-UHFFFAOYSA-N
XLogP4.06
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.06
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 carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid?
The IUPAC name of carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid (CID 66927028) is carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid.
What is the SMILES notation for carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid?
The canonical SMILES for carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid is Cc1c(N(C(=O)O)C(=O)O)nc(C(C)(C)C)c([N+](=O)[O-])c1C(C)(C)C.
What is the InChIKey of carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid?
The InChIKey is FBVBNKHECSMIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-8-9(15(2,3)4)10(19(24)25)11(16(5,6)7)17-12(8)18(13(20)21)14(22)23/h1-7H3,(H,20,21)(H,22,23).
What are the key properties of carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid?
carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid has a molecular weight of 353.38 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid is sourced from PubChem (CID 66927028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).