N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide

C14H14F2N2O3 — CID 103841319

IUPACN-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide
SMILESO=C(NCC1(C2CC2)CC1)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14F2N2O3/c15-10-5-9(12(18(20)21)6-11(10)16)13(19)17-7-14(3-4-14)8-1-2-8/h5-6,8H,1-4,7H2,(H,17,19)
InChIKeySQESNJIXOKWGNH-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.79
Rot. Bonds5

About N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide

N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide (PubChem CID 103841319) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide
PubChem CID103841319
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC NameN-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide
SMILESO=C(NCC1(C2CC2)CC1)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14F2N2O3/c15-10-5-9(12(18(20)21)6-11(10)16)13(19)17-7-14(3-4-14)8-1-2-8/h5-6,8H,1-4,7H2,(H,17,19)
InChIKeySQESNJIXOKWGNH-UHFFFAOYSA-N
XLogP2.79
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1-cyclopropylcyclopropyl)methyl]-2,6-difluoro-3-nitrobenzamide
CID 103839394
4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 63820662
2-amino-N-[(1-cyclopropylcyclopropyl)methyl]-3-nitrobenzamide
CID 103839379
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide
CID 114313778
N-[(1-ethylcyclobutyl)methyl]-2,5-difluoro-4-nitrobenzamide
CID 104705327
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
2-bromo-N-[(1-cyclopropylcyclopropyl)methyl]-3-fluorobenzamide
CID 114096122
N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide
CID 114296950
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996647
N-[1-(aminomethyl)cyclopentyl]-4,5-difluoro-2-nitrobenzamide
CID 63889571
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide?
The IUPAC name of N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide (CID 103841319) is N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide.
What is the SMILES notation for N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide?
The canonical SMILES for N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide is O=C(NCC1(C2CC2)CC1)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide?
The InChIKey is SQESNJIXOKWGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c15-10-5-9(12(18(20)21)6-11(10)16)13(19)17-7-14(3-4-14)8-1-2-8/h5-6,8H,1-4,7H2,(H,17,19).
What are the key properties of N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide?
N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide has a molecular weight of 296.27 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide is sourced from PubChem (CID 103841319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).