3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile

C13H9FN4O2 — CID 63359621

IUPAC3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc([N+](=O)[O-])cn2)c(F)c1
InChIInChI=1S/C13H9FN4O2/c14-12-5-9(6-15)1-2-10(12)7-16-13-4-3-11(8-17-13)18(19)20/h1-5,8H,7H2,(H,16,17)
InChIKeyDIIQMQABGKXYCG-UHFFFAOYSA-N
MW272.24 g/mol
LogP2.61
Rot. Bonds4

About 3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile

3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile (PubChem CID 63359621) has the molecular formula C13H9FN4O2 and a molecular weight of 272.24 g/mol. Its IUPAC name is 3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile
PubChem CID63359621
Molecular FormulaC13H9FN4O2
Molecular Weight272.24 g/mol
Exact Mass272.07
IUPAC Name3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2ccc([N+](=O)[O-])cn2)c(F)c1
InChIInChI=1S/C13H9FN4O2/c14-12-5-9(6-15)1-2-10(12)7-16-13-4-3-11(8-17-13)18(19)20/h1-5,8H,7H2,(H,16,17)
InChIKeyDIIQMQABGKXYCG-UHFFFAOYSA-N
XLogP2.61
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 52.61
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

3-fluoro-4-[[(5-nitropyrimidin-2-yl)amino]methyl]benzonitrile
CID 63359181
3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 63359185
3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
4-[[(6-chloropyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 133346590
2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid
CID 81311809
2-[(2,4-difluorophenyl)methylamino]pyridine-4-carbonitrile
CID 62229071
2-[(2-fluoro-4-nitrophenyl)methylsulfanyl]pyridine-4-carbonitrile
CID 10541420
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
3-fluoro-4-[(1,3-thiazol-2-ylamino)methyl]benzonitrile
CID 63359664
N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28514790

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile (CID 63359621) is 3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile is N#Cc1ccc(CNc2ccc([N+](=O)[O-])cn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile?
The InChIKey is DIIQMQABGKXYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2/c14-12-5-9(6-15)1-2-10(12)7-16-13-4-3-11(8-17-13)18(19)20/h1-5,8H,7H2,(H,16,17).
What are the key properties of 3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile?
3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile has a molecular weight of 272.24 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(5-nitro-2-pyridinyl)amino]methyl]benzonitrile is sourced from PubChem (CID 63359621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).