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

C17H13N3O4 — CID 67551404

IUPAC4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2C(=O)[C@@H]3C(O)C(O)CN3C2=O)c2ccccc12
InChIInChI=1S/C17H13N3O4/c18-7-9-5-6-12(11-4-2-1-3-10(9)11)20-16(23)14-15(22)13(21)8-19(14)17(20)24/h1-6,13-15,21-22H,8H2/t13?,14-,15?/m0/s1
InChIKeyZFSMYJJYNUNWAW-SLTAFYQDSA-N
MW323.31 g/mol
LogP0.58
Rot. Bonds1

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

4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile (PubChem CID 67551404) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile
PubChem CID67551404
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2C(=O)[C@@H]3C(O)C(O)CN3C2=O)c2ccccc12
InChIInChI=1S/C17H13N3O4/c18-7-9-5-6-12(11-4-2-1-3-10(9)11)20-16(23)14-15(22)13(21)8-19(14)17(20)24/h1-6,13-15,21-22H,8H2/t13?,14-,15?/m0/s1
InChIKeyZFSMYJJYNUNWAW-SLTAFYQDSA-N
XLogP0.58
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(7-methoxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carbonitrile
CID 22252961
4-[8-(1,2-oxazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
CID 22244351
4-(4-cyanonaphthalen-1-yl)-N-(4-fluorophenyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 22244313
(1S,6R,7S)-4-(4-cyanonaphthalen-1-yl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 69310267
4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
CID 70022696
4-(7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)naphthalene-1-carboxylic acid
CID 22252976
3-(4-cyanonaphthalen-1-yl)-2,4-dioxo-3,7-diaza-1-azoniatricyclo[5.2.1.01,5]decane-9-carboxylic acid
CID 87613408
4-(3-aminopyrrolidin-1-yl)naphthalene-1-carbonitrile
CID 23079907
4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 68707389
4-[(5S,7aS)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 142104856
5-[(7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3,4-dihydro-2H-chromene-8-carbonitrile
CID 71081079
4-[(3aR,4S,7R,7aS)-4-ethyl-7-(2-hydroxyethyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395035

Frequently Asked Questions

What is the IUPAC name of 4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile (CID 67551404) is 4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile is N#Cc1ccc(N2C(=O)[C@@H]3C(O)C(O)CN3C2=O)c2ccccc12.
What is the InChIKey of 4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is ZFSMYJJYNUNWAW-SLTAFYQDSA-N. The full InChI is InChI=1S/C17H13N3O4/c18-7-9-5-6-12(11-4-2-1-3-10(9)11)20-16(23)14-15(22)13(21)8-19(14)17(20)24/h1-6,13-15,21-22H,8H2/t13?,14-,15?/m0/s1.
What are the key properties of 4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile?
4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 323.31 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7aS)-6,7-dihydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 67551404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).