(4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one

C11H10BrN5O2 — CID 135413555

IUPAC(4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
SMILESNC1=N/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)C(=O)N1
InChIInChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/b7-4+
InChIKeyATBAETXFFCOZOY-QPJJXVBHSA-N
MW324.14 g/mol
LogP0.07
Rot. Bonds

About (4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one

(4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one (PubChem CID 135413555) has the molecular formula C11H10BrN5O2 and a molecular weight of 324.14 g/mol. Its IUPAC name is (4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name(4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
PubChem CID135413555
Molecular FormulaC11H10BrN5O2
Molecular Weight324.14 g/mol
Exact Mass323.00
IUPAC Name(4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
SMILESNC1=N/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)C(=O)N1
InChIInChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/b7-4+
InChIKeyATBAETXFFCOZOY-QPJJXVBHSA-N
XLogP0.07
TPSA112.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Debromohymenialdisine
CID 135451156
Hymenialdisine
CID 135413546
Hymenialdisine, 9
CID 135419232
(Z)-3-Bromohymenialdisine
CID 135471783
2-Bromoaldisin
CID 11064594
(4E)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 135451582
Hymenialdisine, 16
CID 136013314
Spongiacidin C
CID 10634145
Hymenialdisine, 17
CID 136013312
Hymenialdisine, 18
CID 136013313
Spongiacidin D
CID 10805953
N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
CID 135481784

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one?
The IUPAC name of (4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one (CID 135413555) is (4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for (4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for (4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one is NC1=N/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)C(=O)N1.
What is the InChIKey of (4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one?
The InChIKey is ATBAETXFFCOZOY-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/b7-4+.
What are the key properties of (4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one?
(4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one has a molecular weight of 324.14 g/mol, XLogP of 0.07, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 135413555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).