6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine

C12H18ClN3O2 — CID 115326770

IUPAC6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
SMILESCC(C)CCCCNc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O2/c1-9(2)5-3-4-8-14-12-10(16(17)18)6-7-11(13)15-12/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyJVCAGJQLTVJAQI-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.88
Rot. Bonds7

About 6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine

6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine (PubChem CID 115326770) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
PubChem CID115326770
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
SMILESCC(C)CCCCNc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O2/c1-9(2)5-3-4-8-14-12-10(16(17)18)6-7-11(13)15-12/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyJVCAGJQLTVJAQI-UHFFFAOYSA-N
XLogP3.88
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.88
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-nitro-N-(4-propan-2-yloxybutyl)pyridin-2-amine
CID 106013741
6-N-methyl-2-N-(7-methyloctyl)-3-nitropyridine-2,6-diamine
CID 107818912
6-chloro-N-(3-methoxypropyl)-3-nitropyridin-2-amine
CID 43153390
6-methoxy-N-(4-methylpentyl)-3-nitropyridin-2-amine
CID 113286768
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
6-chloro-N-(2-ethoxyethyl)-3-nitropyridin-2-amine
CID 43591616
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871
N-but-3-enyl-6-chloro-3-nitropyridin-2-amine
CID 106196186
6-chloro-3-nitro-N-(2-propoxyethyl)pyridin-2-amine
CID 87810175
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509
6-chloro-N-(2-cyclopentyloxyethyl)-3-nitropyridin-2-amine
CID 63833190
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine?
The IUPAC name of 6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine (CID 115326770) is 6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine.
What is the SMILES notation for 6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine?
The canonical SMILES for 6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine is CC(C)CCCCNc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine?
The InChIKey is JVCAGJQLTVJAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-9(2)5-3-4-8-14-12-10(16(17)18)6-7-11(13)15-12/h6-7,9H,3-5,8H2,1-2H3,(H,14,15).
What are the key properties of 6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine?
6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine has a molecular weight of 271.75 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 115326770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).