1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine

C12H16BrN3O2 — CID 79458199

IUPAC1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16BrN3O2/c13-8-4-5-11(12(6-8)16(17)18)15-10-3-1-2-9(14)7-10/h4-6,9-10,15H,1-3,7,14H2
InChIKeyNYPROXHBYNDNLC-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.04
Rot. Bonds3

About 1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine

1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine (PubChem CID 79458199) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
PubChem CID79458199
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine
SMILESNC1CCCC(Nc2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16BrN3O2/c13-8-4-5-11(12(6-8)16(17)18)15-10-3-1-2-9(14)7-10/h4-6,9-10,15H,1-3,7,14H2
InChIKeyNYPROXHBYNDNLC-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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
1-N-(4-bromo-2-fluorophenyl)cyclohexane-1,3-diamine
CID 79459495
1-N-(2,5-dibromophenyl)cyclohexane-1,3-diamine
CID 79458952
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine
CID 79465222
4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 62896684
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
1-N-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458653
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine (CID 79458199) is 1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine is NC1CCCC(Nc2ccc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine?
The InChIKey is NYPROXHBYNDNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c13-8-4-5-11(12(6-8)16(17)18)15-10-3-1-2-9(14)7-10/h4-6,9-10,15H,1-3,7,14H2.
What are the key properties of 1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine?
1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine has a molecular weight of 314.18 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-2-nitrophenyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 79458199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).