5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile

C15H15N3O3 — CID 12857296

IUPAC5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile
SMILESCCCCNC1=C(C#N)C(=O)c2c(O)ccc(N)c2C1=O
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/h4-5,18-19H,2-3,6,17H2,1H3
InChIKeySMNVYBCPWIMOLI-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.52
Rot. Bonds4

About 5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile

5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile (PubChem CID 12857296) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile
PubChem CID12857296
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile
SMILESCCCCNC1=C(C#N)C(=O)c2c(O)ccc(N)c2C1=O
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/h4-5,18-19H,2-3,6,17H2,1H3
InChIKeySMNVYBCPWIMOLI-UHFFFAOYSA-N
XLogP1.52
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile?
The IUPAC name of 5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile (CID 12857296) is 5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile.
What is the SMILES notation for 5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile?
The canonical SMILES for 5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile is CCCCNC1=C(C#N)C(=O)c2c(O)ccc(N)c2C1=O.
What is the InChIKey of 5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile?
The InChIKey is SMNVYBCPWIMOLI-UHFFFAOYSA-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/h4-5,18-19H,2-3,6,17H2,1H3.
What are the key properties of 5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile?
5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile has a molecular weight of 285.30 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(butylamino)-8-hydroxy-1,4-dioxonaphthalene-2-carbonitrile is sourced from PubChem (CID 12857296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).