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

C18H21N3O3 — CID 2892691

IUPAC1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(NC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O3/c1-12-9-14(11-22)13(2)20(12)16-7-8-17(18(10-16)21(23)24)19-15-5-3-4-6-15/h7-11,15,19H,3-6H2,1-2H3
InChIKeyWCCJMTHTCWZRTG-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.17
Rot. Bonds5

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

1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 2892691) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID2892691
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1-c1ccc(NC2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O3/c1-12-9-14(11-22)13(2)20(12)16-7-8-17(18(10-16)21(23)24)19-15-5-3-4-6-15/h7-11,15,19H,3-6H2,1-2H3
InChIKeyWCCJMTHTCWZRTG-UHFFFAOYSA-N
XLogP4.17
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.17
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-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde (CID 2892691) is 1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1-c1ccc(NC2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is WCCJMTHTCWZRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12-9-14(11-22)13(2)20(12)16-7-8-17(18(10-16)21(23)24)19-15-5-3-4-6-15/h7-11,15,19H,3-6H2,1-2H3.
What are the key properties of 1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde?
1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 327.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylamino)-3-nitrophenyl]-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 2892691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).