N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide

C12H10BrN3O3 — CID 113274645

IUPACN-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(CBr)cc1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H10BrN3O3/c13-7-8-1-3-9(4-2-8)14-12(17)10-5-6-11(15-10)16(18)19/h1-6,15H,7H2,(H,14,17)
InChIKeyRWZQHLZRKGOTPQ-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.07
Rot. Bonds4

About N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide

N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 113274645) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID113274645
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC NameN-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(CBr)cc1)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H10BrN3O3/c13-7-8-1-3-9(4-2-8)14-12(17)10-5-6-11(15-10)16(18)19/h1-6,15H,7H2,(H,14,17)
InChIKeyRWZQHLZRKGOTPQ-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-[3-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 113273956
N-[[3-(bromomethyl)phenyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 114313010
N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
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-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-(2-aminophenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43600066
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-(2-bromo-4-methylphenyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 43246936
N-(5-bromo-1,3-thiazol-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60785600
N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114310158
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide (CID 113274645) is N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide is O=C(Nc1ccc(CBr)cc1)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is RWZQHLZRKGOTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c13-7-8-1-3-9(4-2-8)14-12(17)10-5-6-11(15-10)16(18)19/h1-6,15H,7H2,(H,14,17).
What are the key properties of N-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide?
N-[4-(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-[4-(bromomethyl)phenyl]-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 113274645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).