N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide

C11H12BrN5O3 — CID 135512537

IUPACN-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESNC1=N/C(=C\C(O)CNC(=O)c2cc(Br)c[nH]2)C(=O)N1
InChIInChI=1S/C11H12BrN5O3/c12-5-1-7(14-3-5)9(19)15-4-6(18)2-8-10(20)17-11(13)16-8/h1-3,6,14,18H,4H2,(H,15,19)(H3,13,16,17,20)/b8-2-
InChIKeyDGOLYPALKIXHIE-WAPJZHGLSA-N
MW342.15 g/mol
LogP-0.80
Rot. Bonds4

About N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide

N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 135512537) has the molecular formula C11H12BrN5O3 and a molecular weight of 342.15 g/mol. Its IUPAC name is N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID135512537
Molecular FormulaC11H12BrN5O3
Molecular Weight342.15 g/mol
Exact Mass341.01
IUPAC NameN-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESNC1=N/C(=C\C(O)CNC(=O)c2cc(Br)c[nH]2)C(=O)N1
InChIInChI=1S/C11H12BrN5O3/c12-5-1-7(14-3-5)9(19)15-4-6(18)2-8-10(20)17-11(13)16-8/h1-3,6,14,18H,4H2,(H,15,19)(H3,13,16,17,20)/b8-2-
InChIKeyDGOLYPALKIXHIE-WAPJZHGLSA-N
XLogP-0.80
TPSA132.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 5-0.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide (CID 135512537) is N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide is NC1=N/C(=C\C(O)CNC(=O)c2cc(Br)c[nH]2)C(=O)N1.
What is the InChIKey of N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is DGOLYPALKIXHIE-WAPJZHGLSA-N. The full InChI is InChI=1S/C11H12BrN5O3/c12-5-1-7(14-3-5)9(19)15-4-6(18)2-8-10(20)17-11(13)16-8/h1-3,6,14,18H,4H2,(H,15,19)(H3,13,16,17,20)/b8-2-.
What are the key properties of N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide?
N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 342.15 g/mol, XLogP of -0.80, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-hydroxypropyl]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135512537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).