N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine

C14H16N3O4+ — CID 9113536

IUPACN-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine
SMILESCOc1ccccc1OCCNc1[nH+]cccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-20-12-6-2-3-7-13(12)21-10-9-16-14-11(17(18)19)5-4-8-15-14/h2-8H,9-10H2,1H3,(H,15,16)/p+1
InChIKeyZDYDMQBKVHEZHD-UHFFFAOYSA-O
MW290.30 g/mol
LogP1.91
Rot. Bonds7

About N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine

N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine (PubChem CID 9113536) has the molecular formula C14H16N3O4+ and a molecular weight of 290.30 g/mol. Its IUPAC name is N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine.

Molecular Properties

Compound NameN-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine
PubChem CID9113536
Molecular FormulaC14H16N3O4+
Molecular Weight290.30 g/mol
Exact Mass290.11
IUPAC NameN-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine
SMILESCOc1ccccc1OCCNc1[nH+]cccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4/c1-20-12-6-2-3-7-13(12)21-10-9-16-14-11(17(18)19)5-4-8-15-14/h2-8H,9-10H2,1H3,(H,15,16)/p+1
InChIKeyZDYDMQBKVHEZHD-UHFFFAOYSA-O
XLogP1.91
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N-[2-(4-methylphenyl)sulfanylethyl]-3-nitropyridin-1-ium-2-amine
CID 8565440
N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine
CID 9108750
dimethyl-[[2-[[(3-nitropyridin-1-ium-2-yl)amino]methyl]phenyl]methyl]azanium
CID 9025762
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
N-tert-butyl-4-(2-methoxyphenoxy)butan-1-amine
CID 2248871
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9113187
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-nitropyridin-1-ium-2-amine
CID 9023742
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
N-[2-(2-methoxyphenoxy)ethyl]-2-methylaniline
CID 62570750
2-(2-methoxyphenoxy)-N-methylethanamine;hydrochloride
CID 19749083

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine?
The IUPAC name of N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine (CID 9113536) is N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine.
What is the SMILES notation for N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine?
The canonical SMILES for N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine is COc1ccccc1OCCNc1[nH+]cccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine?
The InChIKey is ZDYDMQBKVHEZHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N3O4/c1-20-12-6-2-3-7-13(12)21-10-9-16-14-11(17(18)19)5-4-8-15-14/h2-8H,9-10H2,1H3,(H,15,16)/p+1.
What are the key properties of N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine?
N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine has a molecular weight of 290.30 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyphenoxy)ethyl]-3-nitropyridin-1-ium-2-amine is sourced from PubChem (CID 9113536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).