N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide

C10H14BrN3O4 — CID 106184509

IUPACN-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCOCC(CBr)NC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C10H14BrN3O4/c1-13-5-8(14(16)17)3-9(13)10(15)12-7(4-11)6-18-2/h3,5,7H,4,6H2,1-2H3,(H,12,15)
InChIKeyVBTTVJATCKTTTP-UHFFFAOYSA-N
MW320.14 g/mol
LogP1.07
Rot. Bonds6

About N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 106184509) has the molecular formula C10H14BrN3O4 and a molecular weight of 320.14 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID106184509
Molecular FormulaC10H14BrN3O4
Molecular Weight320.14 g/mol
Exact Mass319.02
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCOCC(CBr)NC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C10H14BrN3O4/c1-13-5-8(14(16)17)3-9(13)10(15)12-7(4-11)6-18-2/h3,5,7H,4,6H2,1-2H3,(H,12,15)
InChIKeyVBTTVJATCKTTTP-UHFFFAOYSA-N
XLogP1.07
TPSA86.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 62479993
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
CID 106184238
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781
N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 114010018
4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 61244553
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 107156485
N-(1-bromo-3-methoxypropan-2-yl)-5-nitrofuran-2-carboxamide
CID 106184442
N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 114151305
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 106184509) is N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide is COCC(CBr)NC(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is VBTTVJATCKTTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O4/c1-13-5-8(14(16)17)3-9(13)10(15)12-7(4-11)6-18-2/h3,5,7H,4,6H2,1-2H3,(H,12,15).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 320.14 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 106184509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).