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

C12H16BrN3O3 — CID 113276199

IUPACN-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1CCCC1CBr)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H16BrN3O3/c13-6-8-2-1-3-9(8)7-14-12(17)10-4-5-11(15-10)16(18)19/h4-5,8-9,15H,1-3,6-7H2,(H,14,17)
InChIKeyVQHWWABKTLEODC-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.46
Rot. Bonds5

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

N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 113276199) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID113276199
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC NameN-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESO=C(NCC1CCCC1CBr)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C12H16BrN3O3/c13-6-8-2-1-3-9(8)7-14-12(17)10-4-5-11(15-10)16(18)19/h4-5,8-9,15H,1-3,6-7H2,(H,14,17)
InChIKeyVQHWWABKTLEODC-UHFFFAOYSA-N
XLogP2.46
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.46
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-chlorocyclohexyl)methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 106132110
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methyl-2-nitrobenzamide
CID 114317241
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
CID 107867981
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
5-nitro-N-[(3R)-piperidin-3-yl]-1H-pyrrole-2-carboxamide
CID 113436670
N-[[2-(bromomethyl)cyclopentyl]methyl]pyrimidine-5-carboxamide
CID 102922809
N-ethyl-5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 106609023
N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide
CID 114317040
N-[[2-(bromomethyl)cyclopentyl]methyl]-2,3,4-trifluorobenzamide
CID 114317137
N-[[2-(bromomethyl)cyclopentyl]methyl]naphthalene-1-carboxamide
CID 114317019
N-[(2R)-1-aminopropan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
CID 104873145

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide (CID 113276199) is N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide is O=C(NCC1CCCC1CBr)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is VQHWWABKTLEODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c13-6-8-2-1-3-9(8)7-14-12(17)10-4-5-11(15-10)16(18)19/h4-5,8-9,15H,1-3,6-7H2,(H,14,17).
What are the key properties of N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide?
N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 330.18 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 113276199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).