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

C13H13BrF2N2O3 — CID 114313778

IUPACN-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide
SMILESO=C(NCC1CCCC1Br)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13BrF2N2O3/c14-9-3-1-2-7(9)6-17-13(19)8-4-10(15)11(16)5-12(8)18(20)21/h4-5,7,9H,1-3,6H2,(H,17,19)
InChIKeyITCVNXXICCPSFH-UHFFFAOYSA-N
MW363.16 g/mol
LogP3.17
Rot. Bonds4

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

N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide (PubChem CID 114313778) has the molecular formula C13H13BrF2N2O3 and a molecular weight of 363.16 g/mol. Its IUPAC name is N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide
PubChem CID114313778
Molecular FormulaC13H13BrF2N2O3
Molecular Weight363.16 g/mol
Exact Mass362.01
IUPAC NameN-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide
SMILESO=C(NCC1CCCC1Br)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13BrF2N2O3/c14-9-3-1-2-7(9)6-17-13(19)8-4-10(15)11(16)5-12(8)18(20)21/h4-5,7,9H,1-3,6H2,(H,17,19)
InChIKeyITCVNXXICCPSFH-UHFFFAOYSA-N
XLogP3.17
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 53.17
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-[(2-bromocyclopentyl)methyl]-2-fluoro-4-nitrobenzamide
CID 114313844
N-[(2-bromocyclohexyl)methyl]-2-nitrobenzamide
CID 114312172
4,5-difluoro-2-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63084632
N-[(2-bromocyclohexyl)methyl]-2-fluoro-4-hydroxybenzamide
CID 107677675
N-[(2-bromocyclopentyl)methyl]-4-fluoro-2-hydroxybenzamide
CID 107016888
N-[(2-bromocyclopentyl)methyl]-3-nitrobenzamide
CID 114313737
N-[(1-cyclopropylcyclopropyl)methyl]-4,5-difluoro-2-nitrobenzamide
CID 103841319
N-(cyclopentylmethyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62243387
N-(cyclopropylmethyl)-4-fluoro-5-(methylamino)-2-nitrobenzamide
CID 62172044
4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 63820662
4-bromo-N-[(2-bromocyclopentyl)methyl]-3-fluorobenzamide
CID 113275433
N-[(2-hydroxycyclopentyl)methyl]-2-nitro-4-(trifluoromethyl)benzamide
CID 111471387

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide?
The IUPAC name of N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide (CID 114313778) is N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide.
What is the SMILES notation for N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide?
The canonical SMILES for N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide is O=C(NCC1CCCC1Br)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide?
The InChIKey is ITCVNXXICCPSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O3/c14-9-3-1-2-7(9)6-17-13(19)8-4-10(15)11(16)5-12(8)18(20)21/h4-5,7,9H,1-3,6H2,(H,17,19).
What are the key properties of N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide?
N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide has a molecular weight of 363.16 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclopentyl)methyl]-4,5-difluoro-2-nitrobenzamide is sourced from PubChem (CID 114313778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).