3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine

C12H16BrN3O2 — CID 113456247

IUPAC3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
SMILESCc1cc(Br)c(NC2CCC(N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O2/c1-7-4-10(13)11(6-12(7)16(17)18)15-9-3-2-8(14)5-9/h4,6,8-9,15H,2-3,5,14H2,1H3
InChIKeyOFFJWSIOQAYBNA-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.96
Rot. Bonds3

About 3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine

3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine (PubChem CID 113456247) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
PubChem CID113456247
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine
SMILESCc1cc(Br)c(NC2CCC(N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O2/c1-7-4-10(13)11(6-12(7)16(17)18)15-9-3-2-8(14)5-9/h4,6,8-9,15H,2-3,5,14H2,1H3
InChIKeyOFFJWSIOQAYBNA-UHFFFAOYSA-N
XLogP2.96
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-(2-bromo-4-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 104814980
2-bromo-N-(4-ethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104815054
4-N-(2,4-dimethyl-5-nitrophenyl)cyclohexane-1,4-diamine
CID 104757646
2-bromo-N-(4,4-dimethylcyclohexyl)-4-methyl-5-nitroaniline
CID 104814801
N-(2-bromo-4-methyl-5-nitrophenyl)-4-ethylcycloheptan-1-amine
CID 104814806
tert-butyl N-[3-(2-bromo-4-methyl-5-nitroanilino)cyclopentyl]carbamate
CID 113456259
N-(2-bromo-4-methyl-5-nitrophenyl)oxepan-4-amine
CID 104814761
N-(2-bromo-4-methyl-5-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 104814909
N-(2-bromo-4-methyl-5-nitrophenyl)-2,3-dihydro-1H-inden-2-amine
CID 104815010
N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 103269399
3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine
CID 79462948
2-bromo-N-(1-cyclopropylethyl)-4-methyl-5-nitroaniline
CID 113456266

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine?
The IUPAC name of 3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine (CID 113456247) is 3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine.
What is the SMILES notation for 3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine?
The canonical SMILES for 3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine is Cc1cc(Br)c(NC2CCC(N)C2)cc1[N+](=O)[O-].
What is the InChIKey of 3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine?
The InChIKey is OFFJWSIOQAYBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-7-4-10(13)11(6-12(7)16(17)18)15-9-3-2-8(14)5-9/h4,6,8-9,15H,2-3,5,14H2,1H3.
What are the key properties of 3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine?
3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine has a molecular weight of 314.18 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bromo-4-methyl-5-nitrophenyl)cyclopentane-1,3-diamine is sourced from PubChem (CID 113456247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).