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

C13H17BrN2O2 — CID 55261407

IUPAC4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
SMILESCC1(CNc2ccc(Br)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C13H17BrN2O2/c1-13(6-2-3-7-13)9-15-11-5-4-10(14)8-12(11)16(17)18/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyATDZBEWIUAZATB-UHFFFAOYSA-N
MW313.19 g/mol
LogP4.35
Rot. Bonds4

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

4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline (PubChem CID 55261407) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
PubChem CID55261407
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
SMILESCC1(CNc2ccc(Br)cc2[N+](=O)[O-])CCCC1
InChIInChI=1S/C13H17BrN2O2/c1-13(6-2-3-7-13)9-15-11-5-4-10(14)8-12(11)16(17)18/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyATDZBEWIUAZATB-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

1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
CID 63829766
4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
CID 55193171
1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 62897429
[1-(4-bromo-2-nitroanilino)cyclopentyl]methanol
CID 62518867
4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline
CID 133459032
4-chloro-N-[(4-methyloxan-4-yl)methyl]-2-nitroaniline
CID 103742963
4-bromo-2-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 114907382
[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
CID 133438235
6-[(1-methylcyclopentyl)methylamino]-5-nitro-1,3-dihydroindol-2-one
CID 63831578
1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749309
N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114696945

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline (CID 55261407) is 4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline is CC1(CNc2ccc(Br)cc2[N+](=O)[O-])CCCC1.
What is the InChIKey of 4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline?
The InChIKey is ATDZBEWIUAZATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(6-2-3-7-13)9-15-11-5-4-10(14)8-12(11)16(17)18/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of 4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline?
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-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 4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline is sourced from PubChem (CID 55261407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).