4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide

C14H14BrN3O3 — CID 60955589

IUPAC4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cc(Br)cn1C
InChIInChI=1S/C14H14BrN3O3/c1-16-9-11(15)7-13(16)14(19)17(2)8-10-4-3-5-12(6-10)18(20)21/h3-7,9H,8H2,1-2H3
InChIKeyONWJAKHVXZHBEH-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.97
Rot. Bonds4

About 4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide

4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide (PubChem CID 60955589) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide
PubChem CID60955589
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cc(Br)cn1C
InChIInChI=1S/C14H14BrN3O3/c1-16-9-11(15)7-13(16)14(19)17(2)8-10-4-3-5-12(6-10)18(20)21/h3-7,9H,8H2,1-2H3
InChIKeyONWJAKHVXZHBEH-UHFFFAOYSA-N
XLogP2.97
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide
CID 47234431
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
6-chloro-N-methyl-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide
CID 62234937
2,4-dichloro-5-fluoro-N-methyl-N-[(3-nitrophenyl)methyl]benzamide
CID 46404947
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]furan-3-carboxamide
CID 106686292
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
4-bromo-N,1-dimethyl-N-(2-thiophen-2-ylethyl)pyrrole-2-carboxamide
CID 79036710
4-bromo-1-ethyl-N-[(3-methoxyphenyl)methyl]-N-methylpyrrole-2-carboxamide
CID 60954823
4-bromo-N-(2-hydroxyethyl)-N,1-dimethylpyrrole-2-carboxamide
CID 60702158
1-amino-N-methyl-N-[(3-nitrophenyl)methyl]cyclopropane-1-carboxamide
CID 65464041

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide (CID 60955589) is 4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide is CN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide?
The InChIKey is ONWJAKHVXZHBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-16-9-11(15)7-13(16)14(19)17(2)8-10-4-3-5-12(6-10)18(20)21/h3-7,9H,8H2,1-2H3.
What are the key properties of 4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide?
4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide has a molecular weight of 352.19 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 60955589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).