N-but-3-enyl-6-chloro-3-nitropyridin-2-amine

C9H10ClN3O2 — CID 106196186

IUPACN-but-3-enyl-6-chloro-3-nitropyridin-2-amine
SMILESC=CCCNc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN3O2/c1-2-3-6-11-9-7(13(14)15)4-5-8(10)12-9/h2,4-5H,1,3,6H2,(H,11,12)
InChIKeyQGKALFNVOYNCFR-UHFFFAOYSA-N
MW227.65 g/mol
LogP2.63
Rot. Bonds5

About N-but-3-enyl-6-chloro-3-nitropyridin-2-amine

N-but-3-enyl-6-chloro-3-nitropyridin-2-amine (PubChem CID 106196186) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is N-but-3-enyl-6-chloro-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-but-3-enyl-6-chloro-3-nitropyridin-2-amine
PubChem CID106196186
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC NameN-but-3-enyl-6-chloro-3-nitropyridin-2-amine
SMILESC=CCCNc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClN3O2/c1-2-3-6-11-9-7(13(14)15)4-5-8(10)12-9/h2,4-5H,1,3,6H2,(H,11,12)
InChIKeyQGKALFNVOYNCFR-UHFFFAOYSA-N
XLogP2.63
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

6-chloro-N-(3-methoxypropyl)-3-nitropyridin-2-amine
CID 43153390
6-chloro-N-(2-ethoxyethyl)-3-nitropyridin-2-amine
CID 43591616
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871
6-chloro-3-nitro-N-(2-propoxyethyl)pyridin-2-amine
CID 87810175
6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
CID 115326770
6-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridin-2-amine
CID 114156896
2-but-3-enoxy-6-chloro-3-nitropyridine
CID 43152639
6-chloro-N-(2-cyclopentyloxyethyl)-3-nitropyridin-2-amine
CID 63833190
6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine
CID 106013741
6-chloro-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridin-2-amine
CID 106195183
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-N-cyclopropylpropanamide
CID 79401201
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106178690

Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-6-chloro-3-nitropyridin-2-amine?
The IUPAC name of N-but-3-enyl-6-chloro-3-nitropyridin-2-amine (CID 106196186) is N-but-3-enyl-6-chloro-3-nitropyridin-2-amine.
What is the SMILES notation for N-but-3-enyl-6-chloro-3-nitropyridin-2-amine?
The canonical SMILES for N-but-3-enyl-6-chloro-3-nitropyridin-2-amine is C=CCCNc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-but-3-enyl-6-chloro-3-nitropyridin-2-amine?
The InChIKey is QGKALFNVOYNCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c1-2-3-6-11-9-7(13(14)15)4-5-8(10)12-9/h2,4-5H,1,3,6H2,(H,11,12).
What are the key properties of N-but-3-enyl-6-chloro-3-nitropyridin-2-amine?
N-but-3-enyl-6-chloro-3-nitropyridin-2-amine has a molecular weight of 227.65 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-6-chloro-3-nitropyridin-2-amine is sourced from PubChem (CID 106196186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).