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

C10H14BrN3O3 — CID 106845787

IUPACN-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCCCCBr
InChIInChI=1S/C10H14BrN3O3/c1-13-7-8(14(16)17)6-9(13)10(15)12-5-3-2-4-11/h6-7H,2-5H2,1H3,(H,12,15)
InChIKeyRRAGTZYJFDUQRH-UHFFFAOYSA-N
MW304.14 g/mol
LogP1.84
Rot. Bonds6

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

N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide (PubChem CID 106845787) has the molecular formula C10H14BrN3O3 and a molecular weight of 304.14 g/mol. Its IUPAC name is N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
PubChem CID106845787
Molecular FormulaC10H14BrN3O3
Molecular Weight304.14 g/mol
Exact Mass303.02
IUPAC NameN-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NCCCCBr
InChIInChI=1S/C10H14BrN3O3/c1-13-7-8(14(16)17)6-9(13)10(15)12-5-3-2-4-11/h6-7H,2-5H2,1H3,(H,12,15)
InChIKeyRRAGTZYJFDUQRH-UHFFFAOYSA-N
XLogP1.84
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 51.84
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-bromopentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106131181
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
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-[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
N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 170326149
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide;hydrochloride
CID 10076179
N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 107156485
N-[3-(dimethylamino)propyl]-4-[[1-[2-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-nitropyrrol-1-yl]ethyl]-4-nitropyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 16726955
N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107318729
N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106184509

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The IUPAC name of N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide (CID 106845787) is N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide.
What is the SMILES notation for N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The canonical SMILES for N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide is Cn1cc([N+](=O)[O-])cc1C(=O)NCCCCBr.
What is the InChIKey of N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide?
The InChIKey is RRAGTZYJFDUQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O3/c1-13-7-8(14(16)17)6-9(13)10(15)12-5-3-2-4-11/h6-7H,2-5H2,1H3,(H,12,15).
What are the key properties of N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide?
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide has a molecular weight of 304.14 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide is sourced from PubChem (CID 106845787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).