2-(1-methylcyclohexyl)oxy-4-nitroaniline

C13H18N2O3 — CID 68584878

IUPAC2-(1-methylcyclohexyl)oxy-4-nitroaniline
SMILESCC1(Oc2cc([N+](=O)[O-])ccc2N)CCCCC1
InChIInChI=1S/C13H18N2O3/c1-13(7-3-2-4-8-13)18-12-9-10(15(16)17)5-6-11(12)14/h5-6,9H,2-4,7-8,14H2,1H3
InChIKeyFNAMJUCZEHOKOM-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.28
Rot. Bonds3

About 2-(1-methylcyclohexyl)oxy-4-nitroaniline

2-(1-methylcyclohexyl)oxy-4-nitroaniline (PubChem CID 68584878) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(1-methylcyclohexyl)oxy-4-nitroaniline.

Molecular Properties

Compound Name2-(1-methylcyclohexyl)oxy-4-nitroaniline
PubChem CID68584878
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(1-methylcyclohexyl)oxy-4-nitroaniline
SMILESCC1(Oc2cc([N+](=O)[O-])ccc2N)CCCCC1
InChIInChI=1S/C13H18N2O3/c1-13(7-3-2-4-8-13)18-12-9-10(15(16)17)5-6-11(12)14/h5-6,9H,2-4,7-8,14H2,1H3
InChIKeyFNAMJUCZEHOKOM-UHFFFAOYSA-N
XLogP3.28
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5-nitrophenyl) formate
CID 174961897
1-(2-amino-5-nitrophenoxy)ethanol
CID 70496099
1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid
CID 106702474
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
1-[(2-methoxy-5-nitrophenyl)methyl]cyclohexan-1-amine
CID 65020246
aniline;2-methoxy-4-nitroaniline
CID 154966148
1-[(2-methyl-4-nitrophenoxy)methyl]cycloheptan-1-amine
CID 64548981
(1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate
CID 54068492
1-[(2-bromo-5-nitrophenoxy)methyl]cyclohexan-1-ol
CID 102977776
2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
CID 63159765
2-[2-(2-ethoxyethoxy)ethoxy]-4-nitroaniline
CID 70584050
3-(1-methylcyclohexyl)oxyaniline
CID 117045745

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclohexyl)oxy-4-nitroaniline?
The IUPAC name of 2-(1-methylcyclohexyl)oxy-4-nitroaniline (CID 68584878) is 2-(1-methylcyclohexyl)oxy-4-nitroaniline.
What is the SMILES notation for 2-(1-methylcyclohexyl)oxy-4-nitroaniline?
The canonical SMILES for 2-(1-methylcyclohexyl)oxy-4-nitroaniline is CC1(Oc2cc([N+](=O)[O-])ccc2N)CCCCC1.
What is the InChIKey of 2-(1-methylcyclohexyl)oxy-4-nitroaniline?
The InChIKey is FNAMJUCZEHOKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(7-3-2-4-8-13)18-12-9-10(15(16)17)5-6-11(12)14/h5-6,9H,2-4,7-8,14H2,1H3.
What are the key properties of 2-(1-methylcyclohexyl)oxy-4-nitroaniline?
2-(1-methylcyclohexyl)oxy-4-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclohexyl)oxy-4-nitroaniline is sourced from PubChem (CID 68584878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).