N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide

C12H18BrN3O3 — CID 80661885

IUPACN-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)N(CCCBr)C(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C12H18BrN3O3/c1-9(2)15(8-4-7-13)12(17)10-5-6-11(14(10)3)16(18)19/h5-6,9H,4,7-8H2,1-3H3
InChIKeyZCHYFUILTNSEQN-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.57
Rot. Bonds6

About N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide

N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide (PubChem CID 80661885) has the molecular formula C12H18BrN3O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
PubChem CID80661885
Molecular FormulaC12H18BrN3O3
Molecular Weight332.20 g/mol
Exact Mass331.05
IUPAC NameN-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)N(CCCBr)C(=O)c1ccc([N+](=O)[O-])n1C
InChIInChI=1S/C12H18BrN3O3/c1-9(2)15(8-4-7-13)12(17)10-5-6-11(14(10)3)16(18)19/h5-6,9H,4,7-8H2,1-3H3
InChIKeyZCHYFUILTNSEQN-UHFFFAOYSA-N
XLogP2.57
TPSA68.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 63390732
N-(2-bromoethyl)-N,1-dimethyl-5-nitropyrrole-2-carboxamide
CID 80658740
N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide
CID 80662381
N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 114151305
N-(2-bromoethyl)-5-nitro-N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 80665469
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
N-(3-bromopropyl)-5-methyl-N-propan-2-ylfuran-2-carboxamide
CID 80662286
N-(3-bromopropyl)-1,3-diethyl-N-propan-2-ylpyrazole-5-carboxamide
CID 80661593
N-(3-bromopropyl)-3-chloro-N-propan-2-ylbenzamide
CID 80662095
5-bromo-N-(3-bromopropyl)-2-methyl-N-propan-2-ylbenzamide
CID 80661582
2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 114006341
N-(3-bromopropyl)-3-fluoro-N-propan-2-ylbenzamide
CID 80661580

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide (CID 80661885) is N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide is CC(C)N(CCCBr)C(=O)c1ccc([N+](=O)[O-])n1C.
What is the InChIKey of N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is ZCHYFUILTNSEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O3/c1-9(2)15(8-4-7-13)12(17)10-5-6-11(14(10)3)16(18)19/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide?
N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 332.20 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 80661885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).