N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide

C13H15BrN2O3 — CID 113313569

IUPACN-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC1(CBr)CC1
InChIInChI=1S/C13H15BrN2O3/c1-9-6-10(16(18)19)2-3-11(9)12(17)15-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyPXBLGOCUINGPHD-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.81
Rot. Bonds5

About N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide

N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide (PubChem CID 113313569) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
PubChem CID113313569
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC NameN-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC1(CBr)CC1
InChIInChI=1S/C13H15BrN2O3/c1-9-6-10(16(18)19)2-3-11(9)12(17)15-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,17)
InChIKeyPXBLGOCUINGPHD-UHFFFAOYSA-N
XLogP2.81
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.81
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-(bromomethyl)cyclopentyl]-2-methyl-4-nitrobenzamide
CID 114311554
1-[[(2-methyl-4-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369838
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methyl-5-nitrobenzamide
CID 115456069
N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide
CID 106143939
2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide
CID 113275982
2-bromo-N-[(1-ethylcyclopentyl)methyl]-5-nitrobenzamide
CID 103766411
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-methoxy-4-nitrobenzamide
CID 114758144
2-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63823221
2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride
CID 120889114

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide (CID 113313569) is N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)NCC1(CBr)CC1.
What is the InChIKey of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide?
The InChIKey is PXBLGOCUINGPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-9-6-10(16(18)19)2-3-11(9)12(17)15-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,17).
What are the key properties of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide?
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide has a molecular weight of 327.18 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 113313569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).