3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile

C13H16FN3O3 — CID 107260073

IUPAC3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile
SMILESCOc1cc(N(CCC#N)C(C)C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O3/c1-9(2)16(6-4-5-15)11-8-13(20-3)12(17(18)19)7-10(11)14/h7-9H,4,6H2,1-3H3
InChIKeyXTUNGSWBEKRWAP-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.87
Rot. Bonds6

About 3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile

3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile (PubChem CID 107260073) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile.

Molecular Properties

Compound Name3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile
PubChem CID107260073
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile
SMILESCOc1cc(N(CCC#N)C(C)C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O3/c1-9(2)16(6-4-5-15)11-8-13(20-3)12(17(18)19)7-10(11)14/h7-9H,4,6H2,1-3H3
InChIKeyXTUNGSWBEKRWAP-UHFFFAOYSA-N
XLogP2.87
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
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-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile
CID 54996699
3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 63598150
3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 107259999
2-[N-(carboxymethyl)-2-fluoro-5-methoxy-4-nitroanilino]acetic acid
CID 107260017
methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
CID 107260625
3-(4-acetyl-3-nitro-N-propan-2-ylanilino)propanenitrile
CID 104529614
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
CID 63372555
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
3-[(6-methyl-3-nitro-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 81132260
2-fluoro-5-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile?
The IUPAC name of 3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile (CID 107260073) is 3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile.
What is the SMILES notation for 3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile?
The canonical SMILES for 3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile is COc1cc(N(CCC#N)C(C)C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile?
The InChIKey is XTUNGSWBEKRWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-9(2)16(6-4-5-15)11-8-13(20-3)12(17(18)19)7-10(11)14/h7-9H,4,6H2,1-3H3.
What are the key properties of 3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile?
3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile has a molecular weight of 281.29 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methoxy-4-nitro-N-propan-2-ylanilino)propanenitrile is sourced from PubChem (CID 107260073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).