N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide

C12H13Br2N5O — CID 10938301

IUPACN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NC/C=C/c2cnc(N)[nH]2)cc(Br)c1Br
InChIInChI=1S/C12H13Br2N5O/c1-19-9(5-8(13)10(19)14)11(20)16-4-2-3-7-6-17-12(15)18-7/h2-3,5-6H,4H2,1H3,(H,16,20)(H3,15,17,18)/b3-2+
InChIKeyIYWMIUVWNUKXHQ-NSCUHMNNSA-N
MW403.08 g/mol
LogP2.30
Rot. Bonds4

About N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide

N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide (PubChem CID 10938301) has the molecular formula C12H13Br2N5O and a molecular weight of 403.08 g/mol. Its IUPAC name is N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide
PubChem CID10938301
Molecular FormulaC12H13Br2N5O
Molecular Weight403.08 g/mol
Exact Mass400.95
IUPAC NameN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NC/C=C/c2cnc(N)[nH]2)cc(Br)c1Br
InChIInChI=1S/C12H13Br2N5O/c1-19-9(5-8(13)10(19)14)11(20)16-4-2-3-7-6-17-12(15)18-7/h2-3,5-6H,4H2,1H3,(H,16,20)(H3,15,17,18)/b3-2+
InChIKeyIYWMIUVWNUKXHQ-NSCUHMNNSA-N
XLogP2.30
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.08
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide (CID 10938301) is N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide is Cn1c(C(=O)NC/C=C/c2cnc(N)[nH]2)cc(Br)c1Br.
What is the InChIKey of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide?
The InChIKey is IYWMIUVWNUKXHQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13Br2N5O/c1-19-9(5-8(13)10(19)14)11(20)16-4-2-3-7-6-17-12(15)18-7/h2-3,5-6H,4H2,1H3,(H,16,20)(H3,15,17,18)/b3-2+.
What are the key properties of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide?
N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide has a molecular weight of 403.08 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 10938301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).