N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline

C16H22N2O3 — CID 103276360

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCC1CC(C)=CC(C)C1
InChIInChI=1S/C16H22N2O3/c1-11-6-12(2)8-13(7-11)10-17-15-9-14(18(19)20)4-5-16(15)21-3/h4-6,9,11,13,17H,7-8,10H2,1-3H3
InChIKeyFEHIDOKBVGVFGP-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.01
Rot. Bonds5

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline (PubChem CID 103276360) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline
PubChem CID103276360
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NCC1CC(C)=CC(C)C1
InChIInChI=1S/C16H22N2O3/c1-11-6-12(2)8-13(7-11)10-17-15-9-14(18(19)20)4-5-16(15)21-3/h4-6,9,11,13,17H,7-8,10H2,1-3H3
InChIKeyFEHIDOKBVGVFGP-UHFFFAOYSA-N
XLogP4.01
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline (CID 103276360) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NCC1CC(C)=CC(C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline?
The InChIKey is FEHIDOKBVGVFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-6-12(2)8-13(7-11)10-17-15-9-14(18(19)20)4-5-16(15)21-3/h4-6,9,11,13,17H,7-8,10H2,1-3H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline has a molecular weight of 290.36 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methoxy-5-nitroaniline is sourced from PubChem (CID 103276360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).