N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide

C11H16BrN3O3 — CID 106131181

IUPACN-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCC(Br)CCCNC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C11H16BrN3O3/c1-8(12)4-3-5-13-11(16)10-6-9(15(17)18)7-14(10)2/h6-8H,3-5H2,1-2H3,(H,13,16)
InChIKeyUNHODQUVRMAZOQ-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.23
Rot. Bonds6

About N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide

N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 106131181) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID106131181
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC NameN-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCC(Br)CCCNC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C11H16BrN3O3/c1-8(12)4-3-5-13-11(16)10-6-9(15(17)18)7-14(10)2/h6-8H,3-5H2,1-2H3,(H,13,16)
InChIKeyUNHODQUVRMAZOQ-UHFFFAOYSA-N
XLogP2.23
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
N-[3-(4-aminobutylamino)propyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 14487178
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818
N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 107156485
4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 82684210
N-(4-bromopentyl)-2-methyl-5-nitrobenzamide
CID 106130549
copper;1-methyl-N-[3-[4-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propylamino]butylamino]propyl]-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;chloride
CID 72714912
N-(4-bromopentyl)-3-chloro-5-nitrobenzamide
CID 106130448
N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
CID 142656951
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223247
N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107318729

Frequently Asked Questions

What is the IUPAC name of N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 106131181) is N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide is CC(Br)CCCNC(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is UNHODQUVRMAZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-8(12)4-3-5-13-11(16)10-6-9(15(17)18)7-14(10)2/h6-8H,3-5H2,1-2H3,(H,13,16).
What are the key properties of N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 318.17 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 106131181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).