N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline

C18H23N3O2 — CID 2894670

IUPACN-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline
SMILESCc1ccc(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O2/c1-13-8-9-14(2)20(13)16-10-11-17(18(12-16)21(22)23)19-15-6-4-3-5-7-15/h8-12,15,19H,3-7H2,1-2H3
InChIKeyVYDFIIOOMSNSRI-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.75
Rot. Bonds4

About N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline

N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline (PubChem CID 2894670) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline.

Molecular Properties

Compound NameN-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline
PubChem CID2894670
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline
SMILESCc1ccc(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O2/c1-13-8-9-14(2)20(13)16-10-11-17(18(12-16)21(22)23)19-15-6-4-3-5-7-15/h8-12,15,19H,3-7H2,1-2H3
InChIKeyVYDFIIOOMSNSRI-UHFFFAOYSA-N
XLogP4.75
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

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CID 162531108
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N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
(1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365257
(1R,2R,6R,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775257
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
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(3E)-3-[[1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenylindol-2-one
CID 126205074
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
N-cyclopentyl-4-(2-methylpropyl)-2-nitroaniline
CID 123532833
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline?
The IUPAC name of N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline (CID 2894670) is N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline.
What is the SMILES notation for N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline?
The canonical SMILES for N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline is Cc1ccc(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline?
The InChIKey is VYDFIIOOMSNSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13-8-9-14(2)20(13)16-10-11-17(18(12-16)21(22)23)19-15-6-4-3-5-7-15/h8-12,15,19H,3-7H2,1-2H3.
What are the key properties of N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline?
N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline has a molecular weight of 313.40 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline is sourced from PubChem (CID 2894670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).