tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid

C11H15N3O4 — CID 66927025

IUPACtert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid
SMILESCc1cc([N+](=O)[O-])cnc1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H15N3O4/c1-7-5-8(14(17)18)6-12-9(7)13(10(15)16)11(2,3)4/h5-6H,1-4H3,(H,15,16)
InChIKeyUWJKGOLMVLAQMJ-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid

tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid (PubChem CID 66927025) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid
PubChem CID66927025
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Nametert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid
SMILESCc1cc([N+](=O)[O-])cnc1N(C(=O)O)C(C)(C)C
InChIInChI=1S/C11H15N3O4/c1-7-5-8(14(17)18)6-12-9(7)13(10(15)16)11(2,3)4/h5-6H,1-4H3,(H,15,16)
InChIKeyUWJKGOLMVLAQMJ-UHFFFAOYSA-N
XLogP2.58
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

tert-butyl-(3,5-dinitrophenyl)carbamic acid
CID 118482624
2-[(3-methyl-5-nitro-2-pyridinyl)-prop-2-ynylamino]acetic acid
CID 79275185
methyl 2-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]acetate
CID 62477602
N'-ethyl-2,2-dimethyl-N'-(3-methyl-5-nitro-2-pyridinyl)propane-1,3-diamine
CID 79662020
N'-methyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62688298
2-[cyclobutyl-(3-methyl-5-nitro-2-pyridinyl)amino]ethanol
CID 102869000
2-[(3-methyl-5-nitro-2-pyridinyl)-pentan-3-ylamino]ethanol
CID 62476555
tert-butyl-[(3-methoxy-5-nitro-2-pyridinyl)methyl]carbamic acid
CID 118685219
4-[(3-methyl-5-nitro-2-pyridinyl)sulfanyl]benzoic acid
CID 62477880
2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
CID 104572156
2-methyl-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
CID 62476852
4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile
CID 62981573

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid?
The IUPAC name of tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid (CID 66927025) is tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid.
What is the SMILES notation for tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid?
The canonical SMILES for tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid is Cc1cc([N+](=O)[O-])cnc1N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid?
The InChIKey is UWJKGOLMVLAQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7-5-8(14(17)18)6-12-9(7)13(10(15)16)11(2,3)4/h5-6H,1-4H3,(H,15,16).
What are the key properties of tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid?
tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid has a molecular weight of 253.26 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid is sourced from PubChem (CID 66927025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).