N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide

C14H14FN3O3 — CID 62681821

IUPACN-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide
SMILESCC(C)(C#N)N(C(=O)c1ccc([N+](=O)[O-])c(F)c1)C1CC1
InChIInChI=1S/C14H14FN3O3/c1-14(2,8-16)17(10-4-5-10)13(19)9-3-6-12(18(20)21)11(15)7-9/h3,6-7,10H,4-5H2,1-2H3
InChIKeyIITKARFVAVLSJN-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.64
Rot. Bonds4

About N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide

N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide (PubChem CID 62681821) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide
PubChem CID62681821
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC NameN-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide
SMILESCC(C)(C#N)N(C(=O)c1ccc([N+](=O)[O-])c(F)c1)C1CC1
InChIInChI=1S/C14H14FN3O3/c1-14(2,8-16)17(10-4-5-10)13(19)9-3-6-12(18(20)21)11(15)7-9/h3,6-7,10H,4-5H2,1-2H3
InChIKeyIITKARFVAVLSJN-UHFFFAOYSA-N
XLogP2.64
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.64
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

N-(2-cyanopropan-2-yl)-N-cyclopropyl-3,4,5-trifluorobenzamide
CID 63189173
N-cyclopentyl-N-ethyl-3-fluoro-4-nitrobenzamide
CID 62680746
2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62818856
2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylpyridine-4-carboxamide
CID 61215649
N-(1-cyclopropylethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680223
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558
N-cyclobutyl-3-fluoro-N-(3-hydroxypropyl)-4-nitrobenzamide
CID 102861502
N-(cyclopropylmethyl)-3-fluoro-4-nitro-N-propylbenzamide
CID 62680227
3-fluoro-N-(4-fluorophenyl)-N-methyl-4-nitrobenzamide
CID 62682016
3-fluoro-N-methyl-N-(4-methylphenyl)-4-nitrobenzamide
CID 62682180
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179
3-fluoro-4-nitrobenzamide
CID 11423967

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide (CID 62681821) is N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide is CC(C)(C#N)N(C(=O)c1ccc([N+](=O)[O-])c(F)c1)C1CC1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide?
The InChIKey is IITKARFVAVLSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c1-14(2,8-16)17(10-4-5-10)13(19)9-3-6-12(18(20)21)11(15)7-9/h3,6-7,10H,4-5H2,1-2H3.
What are the key properties of N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide?
N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide has a molecular weight of 291.28 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-N-cyclopropyl-3-fluoro-4-nitrobenzamide is sourced from PubChem (CID 62681821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).