methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate

C11H15N3O5 — CID 54943132

IUPACmethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H15N3O5/c1-13(5-3-4-10(15)19-2)11(16)9-6-8(7-12-9)14(17)18/h6-7,12H,3-5H2,1-2H3
InChIKeyHASFWNXCQKJKTG-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.95
Rot. Bonds6

About methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate

methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate (PubChem CID 54943132) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
PubChem CID54943132
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Namemethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H15N3O5/c1-13(5-3-4-10(15)19-2)11(16)9-6-8(7-12-9)14(17)18/h6-7,12H,3-5H2,1-2H3
InChIKeyHASFWNXCQKJKTG-UHFFFAOYSA-N
XLogP0.95
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 121003673
methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate
CID 78994174
methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate
CID 103803627
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669
methyl 4-[1H-imidazole-5-carbonyl(methyl)amino]butanoate
CID 62659533
methyl 2-[methyl-(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]acetate
CID 43409764
N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
CID 60674521
N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 79716251
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 103802930
N-(3-hydroxypropyl)-4-nitro-N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 54916992
methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
CID 60714670

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate (CID 54943132) is methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate is COC(=O)CCCN(C)C(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate?
The InChIKey is HASFWNXCQKJKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-13(5-3-4-10(15)19-2)11(16)9-6-8(7-12-9)14(17)18/h6-7,12H,3-5H2,1-2H3.
What are the key properties of methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate?
methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate has a molecular weight of 269.26 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate is sourced from PubChem (CID 54943132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).