N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide

C13H12BrN3O3 — CID 114313010

IUPACN-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1cccc(CBr)c1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H12BrN3O3/c14-7-9-2-1-3-10(6-9)8-15-13(18)11-4-5-12(16-11)17(19)20/h1-6,16H,7-8H2,(H,15,18)
InChIKeyJDRPKCCBNBVCME-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.75
Rot. Bonds5

About N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide

N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 114313010) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID114313010
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC NameN-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCc1cccc(CBr)c1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C13H12BrN3O3/c14-7-9-2-1-3-10(6-9)8-15-13(18)11-4-5-12(16-11)17(19)20/h1-6,16H,7-8H2,(H,15,18)
InChIKeyJDRPKCCBNBVCME-UHFFFAOYSA-N
XLogP2.75
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-benzyl-N-(2-bromoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 80655631
N-[[3-(bromomethyl)phenyl]methyl]-2,6-difluorobenzamide
CID 114313059
N-[[3-(bromomethyl)phenyl]methyl]-3,5-difluorobenzamide
CID 114313062
N-(2-chloro-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114295664
N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 63120540
N-[[3-(bromomethyl)phenyl]methyl]-2-methylbenzamide
CID 114312955
N-(3-chlorobutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 114301740
N-(2-amino-2-ethylbutyl)-5-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119641038

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide (CID 114313010) is N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide is O=C(NCc1cccc(CBr)c1)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is JDRPKCCBNBVCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c14-7-9-2-1-3-10(6-9)8-15-13(18)11-4-5-12(16-11)17(19)20/h1-6,16H,7-8H2,(H,15,18).
What are the key properties of N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide?
N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 338.16 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 114313010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).