1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde

C19H23N3O3 — CID 2911354

IUPAC1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O3/c1-13-10-15(12-23)14(2)21(13)17-8-9-18(19(11-17)22(24)25)20-16-6-4-3-5-7-16/h8-12,16,20H,3-7H2,1-2H3
InChIKeyGRZCUVVSCIHDOE-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.56
Rot. Bonds5

About 1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde

1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 2911354) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID2911354
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O3/c1-13-10-15(12-23)14(2)21(13)17-8-9-18(19(11-17)22(24)25)20-16-6-4-3-5-7-16/h8-12,16,20H,3-7H2,1-2H3
InChIKeyGRZCUVVSCIHDOE-UHFFFAOYSA-N
XLogP4.56
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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 1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde (CID 2911354) is 1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is GRZCUVVSCIHDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-10-15(12-23)14(2)21(13)17-8-9-18(19(11-17)22(24)25)20-16-6-4-3-5-7-16/h8-12,16,20H,3-7H2,1-2H3.
What are the key properties of 1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 341.41 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 2911354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).