ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H20ClN3O5 — CID 51258320

IUPACethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c1C
InChIInChI=1S/C18H20ClN3O5/c1-5-27-18(24)15-10(2)16(20-11(15)3)17(23)21(4)9-12-8-13(22(25)26)6-7-14(12)19/h6-8,20H,5,9H2,1-4H3
InChIKeyVNWUOMOXUOSHSP-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.64
Rot. Bonds6

About ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 51258320) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID51258320
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Nameethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c1C
InChIInChI=1S/C18H20ClN3O5/c1-5-27-18(24)15-10(2)16(20-11(15)3)17(23)21(4)9-12-8-13(22(25)26)6-7-14(12)19/h6-8,20H,5,9H2,1-4H3
InChIKeyVNWUOMOXUOSHSP-UHFFFAOYSA-N
XLogP3.64
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46564097
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
CID 78825891
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethylfuran-2-carboxamide
CID 51298848
2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide
CID 119696303
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 51298851
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
ethyl 5-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34978616
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide
CID 86914869
N-[(2-chloro-5-nitrophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 51298245
methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51083201

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 51258320) is ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cc([N+](=O)[O-])ccc2Cl)c1C.
What is the InChIKey of ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VNWUOMOXUOSHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-5-27-18(24)15-10(2)16(20-11(15)3)17(23)21(4)9-12-8-13(22(25)26)6-7-14(12)19/h6-8,20H,5,9H2,1-4H3.
What are the key properties of ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloro-5-nitrophenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51258320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).