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

C11H9Br2N5O2 — CID 135471783

IUPAC(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
SMILESNC1=N/C(=C2/CCNC(=O)c3[nH]c(Br)c(Br)c32)C(=O)N1
InChIInChI=1S/C11H9Br2N5O2/c12-5-4-3(6-10(20)18-11(14)17-6)1-2-15-9(19)7(4)16-8(5)13/h16H,1-2H2,(H,15,19)(H3,14,17,18,20)/b6-3-
InChIKeyZITKTAJHKVYGTC-UTCJRWHESA-N
MW403.03 g/mol
LogP0.83
Rot. Bonds

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

(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one (PubChem CID 135471783) has the molecular formula C11H9Br2N5O2 and a molecular weight of 403.03 g/mol. Its IUPAC name is (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one.

Molecular Properties

Compound Name(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
PubChem CID135471783
Molecular FormulaC11H9Br2N5O2
Molecular Weight403.03 g/mol
Exact Mass400.91
IUPAC Name(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
SMILESNC1=N/C(=C2/CCNC(=O)c3[nH]c(Br)c(Br)c32)C(=O)N1
InChIInChI=1S/C11H9Br2N5O2/c12-5-4-3(6-10(20)18-11(14)17-6)1-2-15-9(19)7(4)16-8(5)13/h16H,1-2H2,(H,15,19)(H3,14,17,18,20)/b6-3-
InChIKeyZITKTAJHKVYGTC-UTCJRWHESA-N
XLogP0.83
TPSA112.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.03
LogP ≤ 50.83
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one?
The IUPAC name of (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one (CID 135471783) is (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one.
What is the SMILES notation for (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one?
The canonical SMILES for (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one is NC1=N/C(=C2/CCNC(=O)c3[nH]c(Br)c(Br)c32)C(=O)N1.
What is the InChIKey of (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one?
The InChIKey is ZITKTAJHKVYGTC-UTCJRWHESA-N. The full InChI is InChI=1S/C11H9Br2N5O2/c12-5-4-3(6-10(20)18-11(14)17-6)1-2-15-9(19)7(4)16-8(5)13/h16H,1-2H2,(H,15,19)(H3,14,17,18,20)/b6-3-.
What are the key properties of (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one?
(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one has a molecular weight of 403.03 g/mol, XLogP of 0.83, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2,3-dibromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one is sourced from PubChem (CID 135471783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).