5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile

C15H12FN3O3 — CID 75508443

IUPAC5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)cc1F
InChIInChI=1S/C15H12FN3O3/c1-22-15-5-2-10(6-13(15)16)9-18-12-3-4-14(19(20)21)11(7-12)8-17/h2-7,18H,9H2,1H3
InChIKeyWXSXOANXYLBVHA-UHFFFAOYSA-N
MW301.28 g/mol
LogP3.23
Rot. Bonds5

About 5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile

5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile (PubChem CID 75508443) has the molecular formula C15H12FN3O3 and a molecular weight of 301.28 g/mol. Its IUPAC name is 5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
PubChem CID75508443
Molecular FormulaC15H12FN3O3
Molecular Weight301.28 g/mol
Exact Mass301.09
IUPAC Name5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
SMILESCOc1ccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)cc1F
InChIInChI=1S/C15H12FN3O3/c1-22-15-5-2-10(6-13(15)16)9-18-12-3-4-14(19(20)21)11(7-12)8-17/h2-7,18H,9H2,1H3
InChIKeyWXSXOANXYLBVHA-UHFFFAOYSA-N
XLogP3.23
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 53.23
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

5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
CID 63670149
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
CID 115501037
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile (CID 75508443) is 5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile is COc1ccc(CNc2ccc([N+](=O)[O-])c(C#N)c2)cc1F.
What is the InChIKey of 5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile?
The InChIKey is WXSXOANXYLBVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3/c1-22-15-5-2-10(6-13(15)16)9-18-12-3-4-14(19(20)21)11(7-12)8-17/h2-7,18H,9H2,1H3.
What are the key properties of 5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile?
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile has a molecular weight of 301.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 75508443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).