N-tert-butyl-3-nitropyridin-2-amine;ethene

C11H17N3O2 — CID 144870417

IUPACN-tert-butyl-3-nitropyridin-2-amine;ethene
SMILESC=C.CC(C)(C)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2.C2H4/c1-9(2,3)11-8-7(12(13)14)5-4-6-10-8;1-2/h4-6H,1-3H3,(H,10,11);1-2H2
InChIKeyPDCNUESUHZMDPW-UHFFFAOYSA-N
MW223.28 g/mol
LogP3.00
Rot. Bonds2

About N-tert-butyl-3-nitropyridin-2-amine;ethene

N-tert-butyl-3-nitropyridin-2-amine;ethene (PubChem CID 144870417) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is N-tert-butyl-3-nitropyridin-2-amine;ethene.

Molecular Properties

Compound NameN-tert-butyl-3-nitropyridin-2-amine;ethene
PubChem CID144870417
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC NameN-tert-butyl-3-nitropyridin-2-amine;ethene
SMILESC=C.CC(C)(C)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2.C2H4/c1-9(2,3)11-8-7(12(13)14)5-4-6-10-8;1-2/h4-6H,1-3H3,(H,10,11);1-2H2
InChIKeyPDCNUESUHZMDPW-UHFFFAOYSA-N
XLogP3.00
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-methyl-3-nitropyridin-2-amine
CID 556349
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630
2-ethyl-2-N-(3-nitro-2-pyridinyl)butane-1,2-diamine
CID 63888017
(3-nitro-2-pyridinyl)hydrazine
CID 3578935
N-but-2-ynyl-3-nitropyridin-2-amine
CID 115869256
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
3-nitro-N-(2,2,3,3-tetramethylcyclopropyl)pyridin-2-amine
CID 79363256
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine
CID 26437363
(2R)-N,3,3-trimethyl-2-[(3-nitro-2-pyridinyl)amino]butanamide
CID 28908227
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733
3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridin-2-amine
CID 106293565
N-(3-nitro-2-pyridinyl)-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 52664309

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-nitropyridin-2-amine;ethene?
The IUPAC name of N-tert-butyl-3-nitropyridin-2-amine;ethene (CID 144870417) is N-tert-butyl-3-nitropyridin-2-amine;ethene.
What is the SMILES notation for N-tert-butyl-3-nitropyridin-2-amine;ethene?
The canonical SMILES for N-tert-butyl-3-nitropyridin-2-amine;ethene is C=C.CC(C)(C)Nc1ncccc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-3-nitropyridin-2-amine;ethene?
The InChIKey is PDCNUESUHZMDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2.C2H4/c1-9(2,3)11-8-7(12(13)14)5-4-6-10-8;1-2/h4-6H,1-3H3,(H,10,11);1-2H2.
What are the key properties of N-tert-butyl-3-nitropyridin-2-amine;ethene?
N-tert-butyl-3-nitropyridin-2-amine;ethene has a molecular weight of 223.28 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-nitropyridin-2-amine;ethene is sourced from PubChem (CID 144870417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).