N-(4-methoxycyclohexyl)-2-nitroaniline

C13H18N2O3 — CID 113414363

IUPACN-(4-methoxycyclohexyl)-2-nitroaniline
SMILESCOC1CCC(Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N2O3/c1-18-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15(16)17/h2-5,10-11,14H,6-9H2,1H3
InChIKeyXUSUMHUXEOUODG-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.96
Rot. Bonds4

About N-(4-methoxycyclohexyl)-2-nitroaniline

N-(4-methoxycyclohexyl)-2-nitroaniline (PubChem CID 113414363) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(4-methoxycyclohexyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(4-methoxycyclohexyl)-2-nitroaniline
PubChem CID113414363
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(4-methoxycyclohexyl)-2-nitroaniline
SMILESCOC1CCC(Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N2O3/c1-18-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15(16)17/h2-5,10-11,14H,6-9H2,1H3
InChIKeyXUSUMHUXEOUODG-UHFFFAOYSA-N
XLogP2.96
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline
CID 139465701
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline
CID 43225012
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
1-N-methyl-4-N-(2-methyl-3-nitrophenyl)cyclohexane-1,4-diamine
CID 79110564
N-(2-nitrophenyl)bicyclo[3.3.1]nonan-3-amine
CID 58349732
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline
CID 103082049
N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
CID 60503125
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxycyclohexyl)-2-nitroaniline?
The IUPAC name of N-(4-methoxycyclohexyl)-2-nitroaniline (CID 113414363) is N-(4-methoxycyclohexyl)-2-nitroaniline.
What is the SMILES notation for N-(4-methoxycyclohexyl)-2-nitroaniline?
The canonical SMILES for N-(4-methoxycyclohexyl)-2-nitroaniline is COC1CCC(Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4-methoxycyclohexyl)-2-nitroaniline?
The InChIKey is XUSUMHUXEOUODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15(16)17/h2-5,10-11,14H,6-9H2,1H3.
What are the key properties of N-(4-methoxycyclohexyl)-2-nitroaniline?
N-(4-methoxycyclohexyl)-2-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxycyclohexyl)-2-nitroaniline is sourced from PubChem (CID 113414363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).