N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide

C10H13Br2N3O3 — CID 107867981

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H13Br2N3O3/c1-2-10(5-11,6-12)14-9(16)7-3-4-8(13-7)15(17)18/h3-4,13H,2,5-6H2,1H3,(H,14,16)
InChIKeyYONWQKVVCIKVOJ-UHFFFAOYSA-N
MW383.04 g/mol
LogP2.59
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide (PubChem CID 107867981) has the molecular formula C10H13Br2N3O3 and a molecular weight of 383.04 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
PubChem CID107867981
Molecular FormulaC10H13Br2N3O3
Molecular Weight383.04 g/mol
Exact Mass380.93
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H13Br2N3O3/c1-2-10(5-11,6-12)14-9(16)7-3-4-8(13-7)15(17)18/h3-4,13H,2,5-6H2,1H3,(H,14,16)
InChIKeyYONWQKVVCIKVOJ-UHFFFAOYSA-N
XLogP2.59
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.04
LogP ≤ 52.59
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-(2-hydroxy-2-methylbutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 65114715
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
CID 107867999
N-(2-amino-2-ethylbutyl)-5-nitro-1H-pyrrole-2-carboxamide;hydrochloride
CID 119641038
N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
5-nitro-N-prop-2-ynyl-1H-pyrrole-2-carboxamide
CID 61068795
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide
CID 107867842
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
CID 107867979
N-[2-(ethylamino)ethyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 62658586
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
N-[(2R)-1-aminopropan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide
CID 104873145
N-[[2-(bromomethyl)cyclopentyl]methyl]-5-nitro-1H-pyrrole-2-carboxamide
CID 113276199
(2R)-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]propanoic acid
CID 28741305

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide (CID 107867981) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide is CCC(CBr)(CBr)NC(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide?
The InChIKey is YONWQKVVCIKVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2N3O3/c1-2-10(5-11,6-12)14-9(16)7-3-4-8(13-7)15(17)18/h3-4,13H,2,5-6H2,1H3,(H,14,16).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide has a molecular weight of 383.04 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-nitro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 107867981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).