4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline

C13H17BrN2O2 — CID 55193171

IUPAC4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
SMILESCC1(Nc2ccc(Br)cc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C13H17BrN2O2/c1-13(7-3-2-4-8-13)15-11-6-5-10(14)9-12(11)16(17)18/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyRGRSHFQLMKZRHV-UHFFFAOYSA-N
MW313.19 g/mol
LogP4.49
Rot. Bonds3

About 4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline

4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline (PubChem CID 55193171) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
PubChem CID55193171
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
SMILESCC1(Nc2ccc(Br)cc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C13H17BrN2O2/c1-13(7-3-2-4-8-13)15-11-6-5-10(14)9-12(11)16(17)18/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyRGRSHFQLMKZRHV-UHFFFAOYSA-N
XLogP4.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 54.49
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

N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114696945
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
[1-(4-bromo-2-nitroanilino)cyclopentyl]methanol
CID 62518867
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde
CID 113485606
4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid
CID 113485552
4-[(1-methylcyclobutyl)amino]-3-nitrobenzonitrile
CID 115765446
5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide
CID 61223531
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
CID 62896872
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 113485572
N-(1-methylcyclopentyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 61368890
4-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2-nitroaniline
CID 133459032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline?
The IUPAC name of 4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline (CID 55193171) is 4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline?
The canonical SMILES for 4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline is CC1(Nc2ccc(Br)cc2[N+](=O)[O-])CCCCC1.
What is the InChIKey of 4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline?
The InChIKey is RGRSHFQLMKZRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-13(7-3-2-4-8-13)15-11-6-5-10(14)9-12(11)16(17)18/h5-6,9,15H,2-4,7-8H2,1H3.
What are the key properties of 4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline?
4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline has a molecular weight of 313.19 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline is sourced from PubChem (CID 55193171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).