6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine

C11H16ClN3O2 — CID 104829509

IUPAC6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
SMILESCC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C11H16ClN3O2/c1-7(11(2,3)4)13-10-8(15(16)17)5-6-9(12)14-10/h5-7H,1-4H3,(H,13,14)
InChIKeyXVLJIFFEPPTRRU-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.49
Rot. Bonds3

About 6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine

6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine (PubChem CID 104829509) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
PubChem CID104829509
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
SMILESCC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C11H16ClN3O2/c1-7(11(2,3)4)13-10-8(15(16)17)5-6-9(12)14-10/h5-7H,1-4H3,(H,13,14)
InChIKeyXVLJIFFEPPTRRU-UHFFFAOYSA-N
XLogP3.49
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-3-nitro-2-pyridinyl)amino]propan-1-ol
CID 43500336
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871
6-chloro-N-(1-cyclohexylethyl)-3-nitropyridin-2-amine
CID 63549430
5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 113269101
6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
CID 115326770
6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine
CID 106013741
2-(6-chloro-3-nitro-2-pyridinyl)-1,1-dimethylhydrazine
CID 83020190
N-(6-chloro-3-nitro-2-pyridinyl)-3,5,5-trimethylhexanamide
CID 104820352
methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
CID 114284015
N-(6-chloro-3-nitro-2-pyridinyl)ethanesulfonamide
CID 104821414
6-chloro-3-nitro-2-propan-2-ylpyridine
CID 79079026
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol
CID 106162464

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine?
The IUPAC name of 6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine (CID 104829509) is 6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine.
What is the SMILES notation for 6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine?
The canonical SMILES for 6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine is CC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine?
The InChIKey is XVLJIFFEPPTRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-7(11(2,3)4)13-10-8(15(16)17)5-6-9(12)14-10/h5-7H,1-4H3,(H,13,14).
What are the key properties of 6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine?
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine has a molecular weight of 257.72 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine is sourced from PubChem (CID 104829509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).