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

C11H11BrClN5O2 — CID 155929013

IUPAC(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride
SMILESCl.NC1=N/C(=C2/CCNC(=O)c3[nH]c(Br)cc32)C(=O)N1
InChIInChI=1S/C11H10BrN5O2.ClH/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);1H/b7-4-;
InChIKeyZJYBDKMYEYZIHN-ZULQGGHCSA-N
MW360.60 g/mol
LogP0.49
Rot. Bonds

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

(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride (PubChem CID 155929013) has the molecular formula C11H11BrClN5O2 and a molecular weight of 360.60 g/mol. Its IUPAC name is (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride.

Molecular Properties

Compound Name(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride
PubChem CID155929013
Molecular FormulaC11H11BrClN5O2
Molecular Weight360.60 g/mol
Exact Mass358.98
IUPAC Name(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride
SMILESCl.NC1=N/C(=C2/CCNC(=O)c3[nH]c(Br)cc32)C(=O)N1
InChIInChI=1S/C11H10BrN5O2.ClH/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);1H/b7-4-;
InChIKeyZJYBDKMYEYZIHN-ZULQGGHCSA-N
XLogP0.49
TPSA112.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.60
LogP ≤ 50.49
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-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride?
The IUPAC name of (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride (CID 155929013) is (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride.
What is the SMILES notation for (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride?
The canonical SMILES for (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride is Cl.NC1=N/C(=C2/CCNC(=O)c3[nH]c(Br)cc32)C(=O)N1.
What is the InChIKey of (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride?
The InChIKey is ZJYBDKMYEYZIHN-ZULQGGHCSA-N. The full InChI is InChI=1S/C11H10BrN5O2.ClH/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);1H/b7-4-;.
What are the key properties of (4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride?
(4Z)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride has a molecular weight of 360.60 g/mol, XLogP of 0.49, 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-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one;hydrochloride is sourced from PubChem (CID 155929013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).