4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile

C14H10FN3O3 — CID 107668142

IUPAC4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCc2cc([N+](=O)[O-])ccc2N)c(F)c1
InChIInChI=1S/C14H10FN3O3/c15-12-5-9(7-16)1-4-14(12)21-8-10-6-11(18(19)20)2-3-13(10)17/h1-6H,8,17H2
InChIKeyIZPSACFVKQKDPE-UHFFFAOYSA-N
MW287.25 g/mol
LogP2.77
Rot. Bonds4

About 4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile

4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile (PubChem CID 107668142) has the molecular formula C14H10FN3O3 and a molecular weight of 287.25 g/mol. Its IUPAC name is 4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile
PubChem CID107668142
Molecular FormulaC14H10FN3O3
Molecular Weight287.25 g/mol
Exact Mass287.07
IUPAC Name4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCc2cc([N+](=O)[O-])ccc2N)c(F)c1
InChIInChI=1S/C14H10FN3O3/c15-12-5-9(7-16)1-4-14(12)21-8-10-6-11(18(19)20)2-3-13(10)17/h1-6H,8,17H2
InChIKeyIZPSACFVKQKDPE-UHFFFAOYSA-N
XLogP2.77
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-fluoro-4-[(5-fluoro-2-nitrophenyl)methoxy]benzonitrile
CID 103792151
4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
CID 107670147
3-fluoro-4-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 107670429
4-fluoro-3-[(2-methyl-4-nitrophenoxy)methyl]benzonitrile
CID 115766244
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
CID 63597416
4-[[4-(2-aminoethyl)-2-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107692723
4-[(4-amino-2-chlorophenyl)methoxy]-3-fluorobenzonitrile
CID 107670241
4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 63992371
2-[(4-iodophenoxy)methyl]-4-nitroaniline
CID 62194495
2-[(3-fluorophenoxy)methyl]-4-nitroaniline
CID 62193712

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile (CID 107668142) is 4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile is N#Cc1ccc(OCc2cc([N+](=O)[O-])ccc2N)c(F)c1.
What is the InChIKey of 4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile?
The InChIKey is IZPSACFVKQKDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3/c15-12-5-9(7-16)1-4-14(12)21-8-10-6-11(18(19)20)2-3-13(10)17/h1-6H,8,17H2.
What are the key properties of 4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile?
4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile has a molecular weight of 287.25 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 107668142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).