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

C11H16ClN3O2 — CID 113269101

IUPAC5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
SMILESCC(Nc1ncc(Cl)cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C11H16ClN3O2/c1-7(11(2,3)4)14-10-9(15(16)17)5-8(12)6-13-10/h5-7H,1-4H3,(H,13,14)
InChIKeyMHHXWPVJZYCFMG-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.49
Rot. Bonds3

About 5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine

5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine (PubChem CID 113269101) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
PubChem CID113269101
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
SMILESCC(Nc1ncc(Cl)cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C11H16ClN3O2/c1-7(11(2,3)4)14-10-9(15(16)17)5-8(12)6-13-10/h5-7H,1-4H3,(H,13,14)
InChIKeyMHHXWPVJZYCFMG-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(2-methylbutan-2-yl)-3-nitropyridin-2-amine
CID 115746996
N-[1-(4-aminophenyl)ethyl]-5-chloro-3-nitropyridin-2-amine
CID 116650583
5-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridin-2-amine
CID 104576952
N-(5-chloro-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 115303224
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509
N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine
CID 113457884
3-[(5-chloro-3-nitro-2-pyridinyl)amino]pentan-1-ol
CID 115747035
2-[(5-chloro-3-nitro-2-pyridinyl)amino]-3-hydroxy-N-methylpropanamide
CID 133497231
5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine
CID 133480750
4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline
CID 104828628
2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046842
3,5-dinitro-N-propan-2-ylpyridin-2-amine
CID 162519856

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine?
The IUPAC name of 5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine (CID 113269101) is 5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine.
What is the SMILES notation for 5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine?
The canonical SMILES for 5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine is CC(Nc1ncc(Cl)cc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine?
The InChIKey is MHHXWPVJZYCFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-7(11(2,3)4)14-10-9(15(16)17)5-8(12)6-13-10/h5-7H,1-4H3,(H,13,14).
What are the key properties of 5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine?
5-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 5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine is sourced from PubChem (CID 113269101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).