3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine

C18H14N4O3 — CID 54156368

IUPAC3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1Nc1cccc(C=Cc2cc[n+]([O-])cc2)c1
InChIInChI=1S/C18H14N4O3/c23-21-11-8-14(9-12-21)6-7-15-3-1-4-16(13-15)20-18-17(22(24)25)5-2-10-19-18/h1-13H,(H,19,20)
InChIKeyOLICYFXQZLEQTO-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.54
Rot. Bonds5

About 3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine

3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine (PubChem CID 54156368) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine
PubChem CID54156368
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1Nc1cccc(C=Cc2cc[n+]([O-])cc2)c1
InChIInChI=1S/C18H14N4O3/c23-21-11-8-14(9-12-21)6-7-15-3-1-4-16(13-15)20-18-17(22(24)25)5-2-10-19-18/h1-13H,(H,19,20)
InChIKeyOLICYFXQZLEQTO-UHFFFAOYSA-N
XLogP3.54
TPSA95.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-[(3-nitro-2-pyridinyl)amino]phenyl]-phenylmethanone
CID 22724326
(E)-N-[3-[3-[(3-nitro-2-pyridinyl)amino]phenyl]phenyl]-3-(2-oxo-1H-pyridin-4-yl)prop-2-enamide
CID 70066901
but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene
CID 162194735
(4-methoxyphenyl)-[3-[(3-nitro-2-pyridinyl)amino]phenyl]methanone
CID 22724521
3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 178120441
N-(3,5-difluoro-4-methoxyphenyl)-3-nitropyridin-2-amine
CID 47059552
(3-nitro-2-pyridinyl)hydrazine
CID 3578935
N-methyl-3-nitropyridin-2-amine
CID 556349
3-nitro-N-(2,4,6-trimethylphenyl)pyridin-2-amine
CID 23279474
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-3-nitropyridin-2-amine
CID 133273122
N-naphthalen-1-yl-3-nitropyridin-2-amine
CID 3725963
3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine
CID 42950464

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine?
The IUPAC name of 3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine (CID 54156368) is 3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine is O=[N+]([O-])c1cccnc1Nc1cccc(C=Cc2cc[n+]([O-])cc2)c1.
What is the InChIKey of 3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine?
The InChIKey is OLICYFXQZLEQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c23-21-11-8-14(9-12-21)6-7-15-3-1-4-16(13-15)20-18-17(22(24)25)5-2-10-19-18/h1-13H,(H,19,20).
What are the key properties of 3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine?
3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine has a molecular weight of 334.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]pyridin-2-amine is sourced from PubChem (CID 54156368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).