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

C12H10BrN3O3 — CID 113273956

IUPACN-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cccc(CBr)c1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H10BrN3O3/c13-7-8-2-1-3-9(6-8)14-12(17)10-4-5-11(15-10)16(18)19/h1-6,15H,7H2,(H,14,17)
InChIKeyBPDMMWWNMSEJOR-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.07
Rot. Bonds4

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

N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 113273956) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID113273956
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC NameN-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cccc(CBr)c1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H10BrN3O3/c13-7-8-2-1-3-9(6-8)14-12(17)10-4-5-11(15-10)16(18)19/h1-6,15H,7H2,(H,14,17)
InChIKeyBPDMMWWNMSEJOR-UHFFFAOYSA-N
XLogP3.07
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.07
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-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 113274645
N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 114313010
N-[3-(bromomethyl)phenyl]-2-fluoro-4-nitrobenzamide
CID 114307308
N-(4-amino-3-methoxyphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 61241979
5-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pyridine-3-carboxylic acid
CID 63153896
N-(2-aminophenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43600066
ethane;2-nitro-N-(3-propylphenyl)benzamide
CID 90843010
N-[3-(bromomethyl)phenyl]-3,5-dichlorobenzamide
CID 77231175
N-[3-(bromomethyl)phenyl]-4-methylsulfanylbenzamide
CID 113273954
N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43246936
N-[3-(bromomethyl)phenyl]-3-fluorobenzamide
CID 114307159
N-[3-(aminomethyl)phenyl]-4-nitrobenzamide
CID 63254682

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide (CID 113273956) is N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide is O=C(Nc1cccc(CBr)c1)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is BPDMMWWNMSEJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c13-7-8-2-1-3-9(6-8)14-12(17)10-4-5-11(15-10)16(18)19/h1-6,15H,7H2,(H,14,17).
What are the key properties of N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide?
N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 324.13 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 113273956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).