2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline

C13H17BrN2O2 — CID 63829766

IUPAC2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
SMILESCC1(CNc2ccc([N+](=O)[O-])cc2Br)CCCC1
InChIInChI=1S/C13H17BrN2O2/c1-13(6-2-3-7-13)9-15-12-5-4-10(16(17)18)8-11(12)14/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyODYJLENDVDCGSK-UHFFFAOYSA-N
MW313.19 g/mol
LogP4.35
Rot. Bonds4

About 2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline

2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline (PubChem CID 63829766) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
PubChem CID63829766
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
SMILESCC1(CNc2ccc([N+](=O)[O-])cc2Br)CCCC1
InChIInChI=1S/C13H17BrN2O2/c1-13(6-2-3-7-13)9-15-12-5-4-10(16(17)18)8-11(12)14/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyODYJLENDVDCGSK-UHFFFAOYSA-N
XLogP4.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 54.35
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

4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
2-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63823221
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
2-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459089
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 107163006
2-bromo-N-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)aniline
CID 114108414
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
2-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline
CID 115658462
2-(methylamino)-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63822125
N-[2-(2-bromo-4-nitroanilino)ethyl]-4-methylbenzenesulfonamide
CID 133329975

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline (CID 63829766) is 2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline is CC1(CNc2ccc([N+](=O)[O-])cc2Br)CCCC1.
What is the InChIKey of 2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline?
The InChIKey is ODYJLENDVDCGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(6-2-3-7-13)9-15-12-5-4-10(16(17)18)8-11(12)14/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of 2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline?
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline has a molecular weight of 313.19 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline is sourced from PubChem (CID 63829766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).