N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline

C13H16N2O3 — CID 79033286

IUPACN-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(NC2CC=CCC2)c1
InChIInChI=1S/C13H16N2O3/c1-18-11-7-8-13(15(16)17)12(9-11)14-10-5-3-2-4-6-10/h2-3,7-10,14H,4-6H2,1H3
InChIKeyWRKZZCVYSAAAQK-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.12
Rot. Bonds4

About N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline

N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline (PubChem CID 79033286) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline
PubChem CID79033286
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC NameN-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(NC2CC=CCC2)c1
InChIInChI=1S/C13H16N2O3/c1-18-11-7-8-13(15(16)17)12(9-11)14-10-5-3-2-4-6-10/h2-3,7-10,14H,4-6H2,1H3
InChIKeyWRKZZCVYSAAAQK-UHFFFAOYSA-N
XLogP3.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-(5-methoxy-2-nitrophenyl)oxolan-3-amine
CID 80714205
N-(5-methoxy-2-nitrophenyl)-2,2-dimethyloxan-4-amine
CID 115563832
N-(4-methoxy-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230837
5-bromo-N-cyclopent-3-en-1-yl-2-nitroaniline
CID 115715250
3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114630159
4-(cyclohex-3-en-1-ylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991077
N-(5-methoxy-2-nitrophenyl)-1,3-dimethylpiperidin-4-amine
CID 114504788
2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061197
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
N-(5-methoxy-2-nitrophenyl)piperidin-1-amine
CID 83026142

Frequently Asked Questions

What is the IUPAC name of N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline?
The IUPAC name of N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline (CID 79033286) is N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline.
What is the SMILES notation for N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline?
The canonical SMILES for N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline is COc1ccc([N+](=O)[O-])c(NC2CC=CCC2)c1.
What is the InChIKey of N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline?
The InChIKey is WRKZZCVYSAAAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-11-7-8-13(15(16)17)12(9-11)14-10-5-3-2-4-6-10/h2-3,7-10,14H,4-6H2,1H3.
What are the key properties of N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline?
N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline has a molecular weight of 248.28 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohex-3-en-1-yl-5-methoxy-2-nitroaniline is sourced from PubChem (CID 79033286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).