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

C12H12Br2N4O — CID 58310020

IUPACN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide
SMILESNc1ncc(/C=C/CNC(=O)C2=CC(Br)=C(Br)C2)[nH]1
InChIInChI=1S/C12H12Br2N4O/c13-9-4-7(5-10(9)14)11(19)16-3-1-2-8-6-17-12(15)18-8/h1-2,4,6H,3,5H2,(H,16,19)(H3,15,17,18)/b2-1+
InChIKeyIMBDAXXGMWSNFP-OWOJBTEDSA-N
MW388.06 g/mol
LogP2.45
Rot. Bonds4

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

N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide (PubChem CID 58310020) has the molecular formula C12H12Br2N4O and a molecular weight of 388.06 g/mol. Its IUPAC name is N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide
PubChem CID58310020
Molecular FormulaC12H12Br2N4O
Molecular Weight388.06 g/mol
Exact Mass385.94
IUPAC NameN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide
SMILESNc1ncc(/C=C/CNC(=O)C2=CC(Br)=C(Br)C2)[nH]1
InChIInChI=1S/C12H12Br2N4O/c13-9-4-7(5-10(9)14)11(19)16-3-1-2-8-6-17-12(15)18-8/h1-2,4,6H,3,5H2,(H,16,19)(H3,15,17,18)/b2-1+
InChIKeyIMBDAXXGMWSNFP-OWOJBTEDSA-N
XLogP2.45
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.06
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide?
The IUPAC name of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide (CID 58310020) is N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide?
The canonical SMILES for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide is Nc1ncc(/C=C/CNC(=O)C2=CC(Br)=C(Br)C2)[nH]1.
What is the InChIKey of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide?
The InChIKey is IMBDAXXGMWSNFP-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H12Br2N4O/c13-9-4-7(5-10(9)14)11(19)16-3-1-2-8-6-17-12(15)18-8/h1-2,4,6H,3,5H2,(H,16,19)(H3,15,17,18)/b2-1+.
What are the key properties of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide?
N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide has a molecular weight of 388.06 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 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-2-enyl]-3,4-dibromocyclopenta-1,3-diene-1-carboxamide is sourced from PubChem (CID 58310020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).