N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide

C14H16FN3O3 — CID 61050993

IUPACN-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide
SMILESCC(C)CN(CCC#N)C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16FN3O3/c1-10(2)9-17(7-3-6-16)14(19)12-8-11(15)4-5-13(12)18(20)21/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyKFJOIOZLLCDLQO-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.75
Rot. Bonds6

About N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide

N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide (PubChem CID 61050993) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide
PubChem CID61050993
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC NameN-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide
SMILESCC(C)CN(CCC#N)C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16FN3O3/c1-10(2)9-17(7-3-6-16)14(19)12-8-11(15)4-5-13(12)18(20)21/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyKFJOIOZLLCDLQO-UHFFFAOYSA-N
XLogP2.75
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60659981
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60699382
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
N-(3-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 62667750
4-bromo-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzamide
CID 60699445
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
CID 61006784
5-amino-N-(2-cyanoethyl)-2,4-difluoro-N-(2-methylpropyl)benzamide
CID 61115858
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
2-amino-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzamide
CID 62662075
N-(2-cyanoethyl)-N-ethyl-5-fluoro-2-methylbenzamide
CID 63047743
N-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 104556228

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide (CID 61050993) is N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide is CC(C)CN(CCC#N)C(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide?
The InChIKey is KFJOIOZLLCDLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-10(2)9-17(7-3-6-16)14(19)12-8-11(15)4-5-13(12)18(20)21/h4-5,8,10H,3,7,9H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide?
N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide has a molecular weight of 293.30 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 61050993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).