N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride

C11H13BrClN5O — CID 71457638

IUPACN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.Nc1ncc(C/C=C/NC(=O)c2cc(Br)c[nH]2)[nH]1
InChIInChI=1S/C11H12BrN5O.ClH/c12-7-4-9(15-5-7)10(18)14-3-1-2-8-6-16-11(13)17-8;/h1,3-6,15H,2H2,(H,14,18)(H3,13,16,17);1H/b3-1+;
InChIKeyFVLGAHNJYSRHPC-KSMVGCCESA-N
MW346.62 g/mol
LogP1.99
Rot. Bonds4

About N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride

N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 71457638) has the molecular formula C11H13BrClN5O and a molecular weight of 346.62 g/mol. Its IUPAC name is N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride
PubChem CID71457638
Molecular FormulaC11H13BrClN5O
Molecular Weight346.62 g/mol
Exact Mass345.00
IUPAC NameN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride
SMILESCl.Nc1ncc(C/C=C/NC(=O)c2cc(Br)c[nH]2)[nH]1
InChIInChI=1S/C11H12BrN5O.ClH/c12-7-4-9(15-5-7)10(18)14-3-1-2-8-6-16-11(13)17-8;/h1,3-6,15H,2H2,(H,14,18)(H3,13,16,17);1H/b3-1+;
InChIKeyFVLGAHNJYSRHPC-KSMVGCCESA-N
XLogP1.99
TPSA99.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.62
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride (CID 71457638) is N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride is Cl.Nc1ncc(C/C=C/NC(=O)c2cc(Br)c[nH]2)[nH]1.
What is the InChIKey of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride?
The InChIKey is FVLGAHNJYSRHPC-KSMVGCCESA-N. The full InChI is InChI=1S/C11H12BrN5O.ClH/c12-7-4-9(15-5-7)10(18)14-3-1-2-8-6-16-11(13)17-8;/h1,3-6,15H,2H2,(H,14,18)(H3,13,16,17);1H/b3-1+;.
What are the key properties of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride?
N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 346.62 g/mol, XLogP of 1.99, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-1-enyl]-4-bromo-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 71457638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).