5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile

C15H15N3O3 — CID 57196540

IUPAC5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile
SMILESCCCC/N=C1/C(=O)c2c(N)ccc(O)c2C(=O)C1C#N
InChIInChI=1S/C15H15N3O3/c1-2-3-6-18-13-8(7-16)14(20)12-10(19)5-4-9(17)11(12)15(13)21/h4-5,8,19H,2-3,6,17H2,1H3/b18-13+
InChIKeyPKEGUGYOVSQAHC-QGOAFFKASA-N
MW285.30 g/mol
LogP1.73
Rot. Bonds3

About 5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile

5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile (PubChem CID 57196540) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile
PubChem CID57196540
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile
SMILESCCCC/N=C1/C(=O)c2c(N)ccc(O)c2C(=O)C1C#N
InChIInChI=1S/C15H15N3O3/c1-2-3-6-18-13-8(7-16)14(20)12-10(19)5-4-9(17)11(12)15(13)21/h4-5,8,19H,2-3,6,17H2,1H3/b18-13+
InChIKeyPKEGUGYOVSQAHC-QGOAFFKASA-N
XLogP1.73
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile
CID 12857296
1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride
CID 68949562
2-[(5-amino-4,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]acetonitrile
CID 58070739
2-hexylimino-1,3-benzodithiole-4,7-diol
CID 121291099
8-amino-4-(4-butoxyphenyl)imino-5-hydroxynaphthalen-1-one
CID 135709756
8-amino-4-(4-hexylcyclohexyl)imino-5-hydroxynaphthalen-1-one
CID 135709750
1,8-diamino-2,5-dihydroxyanthracene-9,10-dione
CID 146311239
(4,8-diamino-5-hydroxy-9,10-dioxoanthracen-1-yl) 2-methylprop-2-enoate
CID 57156423
1-amino-4-(2-aminoethylamino)-5,8-dihydroxyanthracene-9,10-dione
CID 57036046
1-(butylamino)-4,8-dihydroxy-5-methylanthracene-9,10-dione
CID 123883482
2,6,8-tribromo-4-butylimino-5-hydroxynaphthalen-1-one
CID 137296823
7-hydroxy-4-methyl-3-pentyl-2,3-dihydroinden-1-one
CID 10955432

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile?
The IUPAC name of 5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile (CID 57196540) is 5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile.
What is the SMILES notation for 5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile?
The canonical SMILES for 5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile is CCCC/N=C1/C(=O)c2c(N)ccc(O)c2C(=O)C1C#N.
What is the InChIKey of 5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile?
The InChIKey is PKEGUGYOVSQAHC-QGOAFFKASA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-3-6-18-13-8(7-16)14(20)12-10(19)5-4-9(17)11(12)15(13)21/h4-5,8,19H,2-3,6,17H2,1H3/b18-13+.
What are the key properties of 5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile?
5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile has a molecular weight of 285.30 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-butylimino-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile is sourced from PubChem (CID 57196540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).