N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline

C19H20N2O3 — CID 53495601

IUPACN-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline
SMILESCOc1cccc(C2=CCCCC2Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H20N2O3/c1-24-17-6-4-5-14(13-17)18-7-2-3-8-19(18)20-15-9-11-16(12-10-15)21(22)23/h4-7,9-13,19-20H,2-3,8H2,1H3
InChIKeyJYWXWTHQMHVOGT-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.65
Rot. Bonds5

About N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline

N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline (PubChem CID 53495601) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline
PubChem CID53495601
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC NameN-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline
SMILESCOc1cccc(C2=CCCCC2Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C19H20N2O3/c1-24-17-6-4-5-14(13-17)18-7-2-3-8-19(18)20-15-9-11-16(12-10-15)21(22)23/h4-7,9-13,19-20H,2-3,8H2,1H3
InChIKeyJYWXWTHQMHVOGT-UHFFFAOYSA-N
XLogP4.65
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.65
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'}

Analyze N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-bromophenyl)cyclohex-2-en-1-yl]-4-nitroaniline
CID 53495828
6-methoxy-N-(4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 79369623
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
cis-(2R,6S)-2-methoxy-6-(4-nitroanilino)cyclohexan-1-one
CID 9437050
4-methoxy-N-(4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133361598
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 125478687
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1,2,4-oxadiazole
CID 2983228
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
N-(2-methoxycyclopentyl)-4-nitroaniline
CID 62086642
N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79859591
3-methoxy-N-[3-(4-nitroanilino)propyl]benzamide
CID 585373

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline?
The IUPAC name of N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline (CID 53495601) is N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline.
What is the SMILES notation for N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline?
The canonical SMILES for N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline is COc1cccc(C2=CCCCC2Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline?
The InChIKey is JYWXWTHQMHVOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-24-17-6-4-5-14(13-17)18-7-2-3-8-19(18)20-15-9-11-16(12-10-15)21(22)23/h4-7,9-13,19-20H,2-3,8H2,1H3.
What are the key properties of N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline?
N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline has a molecular weight of 324.38 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)cyclohex-2-en-1-yl]-4-nitroaniline is sourced from PubChem (CID 53495601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).