3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine

C9H10ClN3O2 — CID 169473911

IUPAC3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
SMILESCNCC=Cc1cnc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10ClN3O2/c1-11-4-2-3-7-5-8(13(14)15)9(10)12-6-7/h2-3,5-6,11H,4H2,1H3
InChIKeyNVMNKCNBBZBKNZ-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.88
Rot. Bonds4

About 3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine

3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine (PubChem CID 169473911) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is 3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
PubChem CID169473911
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
SMILESCNCC=Cc1cnc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10ClN3O2/c1-11-4-2-3-7-5-8(13(14)15)9(10)12-6-7/h2-3,5-6,11H,4H2,1H3
InChIKeyNVMNKCNBBZBKNZ-UHFFFAOYSA-N
XLogP1.88
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.88
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

N-[3-(6-chloro-5-nitro-3-pyridinyl)prop-2-enyl]acetamide
CID 169465794
3-(6-chloro-2-methyl-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169474160
3-(6-chloro-4-methyl-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169474164
N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine
CID 170496101
3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
CID 169455515
N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 79347779
2-chloro-5-fluoro-3-nitropyridine
CID 10773626
2-chloro-5-methyl-3-nitropyridine
CID 139082293
3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine
CID 169473983
5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
CID 170497793
(1R)-1-(6-chloro-5-nitro-3-pyridinyl)-N-methylethanamine
CID 130699268
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
CID 170483903

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine?
The IUPAC name of 3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine (CID 169473911) is 3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine.
What is the SMILES notation for 3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine?
The canonical SMILES for 3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine is CNCC=Cc1cnc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine?
The InChIKey is NVMNKCNBBZBKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c1-11-4-2-3-7-5-8(13(14)15)9(10)12-6-7/h2-3,5-6,11H,4H2,1H3.
What are the key properties of 3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine?
3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine has a molecular weight of 227.65 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine is sourced from PubChem (CID 169473911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).