4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide

C15H14ClN3O2 — CID 3851071

IUPAC4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1
InChIInChI=1S/C15H14ClN3O2/c1-19(2)9-18-15(21)13-7-10(8-17-13)14(20)11-5-3-4-6-12(11)16/h3-9,17H,1-2H3/b18-9+
InChIKeyAHXYDZHBGZSSRS-GIJQJNRQSA-N
MW303.75 g/mol
LogP2.63
Rot. Bonds4

About 4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide

4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide (PubChem CID 3851071) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide
PubChem CID3851071
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1
InChIInChI=1S/C15H14ClN3O2/c1-19(2)9-18-15(21)13-7-10(8-17-13)14(20)11-5-3-4-6-12(11)16/h3-9,17H,1-2H3/b18-9+
InChIKeyAHXYDZHBGZSSRS-GIJQJNRQSA-N
XLogP2.63
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide (CID 3851071) is 4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide is CN(C)/C=N/C(=O)c1cc(C(=O)c2ccccc2Cl)c[nH]1.
What is the InChIKey of 4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide?
The InChIKey is AHXYDZHBGZSSRS-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-19(2)9-18-15(21)13-7-10(8-17-13)14(20)11-5-3-4-6-12(11)16/h3-9,17H,1-2H3/b18-9+.
What are the key properties of 4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide?
4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide has a molecular weight of 303.75 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)-N-(dimethylaminomethylidene)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 3851071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).