4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile

C17H13N3O3 — CID 18756402

IUPAC4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2C(=O)C3C(O)CCN3C2=O)c2ccccc12
InChIInChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2
InChIKeyNHBIWLQQJPSMNP-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.61
Rot. Bonds1

About 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile

4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile (PubChem CID 18756402) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile
PubChem CID18756402
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2C(=O)C3C(O)CCN3C2=O)c2ccccc12
InChIInChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2
InChIKeyNHBIWLQQJPSMNP-UHFFFAOYSA-N
XLogP1.61
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile?
The IUPAC name of 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile (CID 18756402) is 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile.
What is the SMILES notation for 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile?
The canonical SMILES for 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile is N#Cc1ccc(N2C(=O)C3C(O)CCN3C2=O)c2ccccc12.
What is the InChIKey of 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile?
The InChIKey is NHBIWLQQJPSMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2.
What are the key properties of 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile?
4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile has a molecular weight of 307.31 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile is sourced from PubChem (CID 18756402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).