N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide

C11H9BrF2N2O3 — CID 107123554

IUPACN-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide
SMILESO=C(NC1(CBr)CC1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H9BrF2N2O3/c12-5-11(1-2-11)15-10(17)7-3-6(13)4-8(9(7)14)16(18)19/h3-4H,1-2,5H2,(H,15,17)
InChIKeyHVQABONWFIULAX-UHFFFAOYSA-N
MW335.10 g/mol
LogP2.53
Rot. Bonds4

About N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide

N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide (PubChem CID 107123554) has the molecular formula C11H9BrF2N2O3 and a molecular weight of 335.10 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide
PubChem CID107123554
Molecular FormulaC11H9BrF2N2O3
Molecular Weight335.10 g/mol
Exact Mass333.98
IUPAC NameN-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide
SMILESO=C(NC1(CBr)CC1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H9BrF2N2O3/c12-5-11(1-2-11)15-10(17)7-3-6(13)4-8(9(7)14)16(18)19/h3-4H,1-2,5H2,(H,15,17)
InChIKeyHVQABONWFIULAX-UHFFFAOYSA-N
XLogP2.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.10
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-(1-ethylcyclobutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122311
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
2,5-difluoro-N-(3-methyloxolan-3-yl)-3-nitrobenzamide
CID 107122300
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
N-(2,2-dimethylcyclopropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122006
N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide
CID 114311439
2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
CID 107122263
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180625
2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317184

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide (CID 107123554) is N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide is O=C(NC1(CBr)CC1)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide?
The InChIKey is HVQABONWFIULAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2O3/c12-5-11(1-2-11)15-10(17)7-3-6(13)4-8(9(7)14)16(18)19/h3-4H,1-2,5H2,(H,15,17).
What are the key properties of N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide?
N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide has a molecular weight of 335.10 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclopropyl]-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107123554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).