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

C12H17N3O5 — CID 121003673

IUPACethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCN(C)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H17N3O5/c1-3-20-11(16)5-4-6-14(2)12(17)10-7-9(8-13-10)15(18)19/h7-8,13H,3-6H2,1-2H3
InChIKeyBUVMDKYRLODBDF-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.34
Rot. Bonds7

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

ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate (PubChem CID 121003673) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
PubChem CID121003673
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Nameethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCN(C)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H17N3O5/c1-3-20-11(16)5-4-6-14(2)12(17)10-7-9(8-13-10)15(18)19/h7-8,13H,3-6H2,1-2H3
InChIKeyBUVMDKYRLODBDF-UHFFFAOYSA-N
XLogP1.34
TPSA105.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.34
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

methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 54943132
ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate
CID 137407549
N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
CID 60674521
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 79716251
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 103802930
N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide
CID 54993693
N-(3-hydroxypropyl)-4-nitro-N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 54916992
methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate
CID 78994174
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
CID 64510114
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate?
The IUPAC name of ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate (CID 121003673) is ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate?
The canonical SMILES for ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate is CCOC(=O)CCCN(C)C(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate?
The InChIKey is BUVMDKYRLODBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-20-11(16)5-4-6-14(2)12(17)10-7-9(8-13-10)15(18)19/h7-8,13H,3-6H2,1-2H3.
What are the key properties of ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate?
ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate has a molecular weight of 283.28 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate is sourced from PubChem (CID 121003673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).