[6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine

C12H10ClN3O3 — CID 80633382

IUPAC[6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine
SMILESNCc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)nc1
InChIInChI=1S/C12H10ClN3O3/c13-10-5-9(2-3-11(10)16(17)18)19-12-4-1-8(6-14)7-15-12/h1-5,7H,6,14H2
InChIKeyKUPUAFRMJIZPGG-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.89
Rot. Bonds4

About [6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine

[6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine (PubChem CID 80633382) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is [6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine
PubChem CID80633382
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name[6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine
SMILESNCc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)nc1
InChIInChI=1S/C12H10ClN3O3/c13-10-5-9(2-3-11(10)16(17)18)19-12-4-1-8(6-14)7-15-12/h1-5,7H,6,14H2
InChIKeyKUPUAFRMJIZPGG-UHFFFAOYSA-N
XLogP2.89
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[6-(5-chloro-2-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633680
[3-(3-chloro-4-nitrophenoxy)phenyl]methanamine
CID 63941348
[6-(3-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 103589022
6-(3-chloro-4-nitrophenoxy)pyrazin-2-amine
CID 80647936
5-(bromomethyl)-2-(4,5-dichloro-2-nitrophenoxy)pyridine
CID 107500369
N-[[6-(3-fluoro-4-nitrophenoxy)-3-pyridinyl]methyl]ethanamine
CID 80639066
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048
(6-quinolin-7-yloxy-3-pyridinyl)methanamine
CID 107313109
[6-(2-bromo-5-nitrophenoxy)-3-pyridinyl]methanamine
CID 103011231
2,4-dichloro-6-(3-chloro-4-nitrophenoxy)-1,3,5-triazine
CID 62857419
[6-(2,3-dihydro-1H-inden-5-yloxy)-3-pyridinyl]methanamine
CID 28824727
5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine
CID 54506721

Frequently Asked Questions

What is the IUPAC name of [6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine?
The IUPAC name of [6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine (CID 80633382) is [6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine.
What is the SMILES notation for [6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine?
The canonical SMILES for [6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine is NCc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)nc1.
What is the InChIKey of [6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine?
The InChIKey is KUPUAFRMJIZPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c13-10-5-9(2-3-11(10)16(17)18)19-12-4-1-8(6-14)7-15-12/h1-5,7H,6,14H2.
What are the key properties of [6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine?
[6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine has a molecular weight of 279.68 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-4-nitrophenoxy)-3-pyridinyl]methanamine is sourced from PubChem (CID 80633382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).