3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride

C21H21ClN2O5 — CID 127052969

IUPAC3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride
SMILESCCCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C21H20N2O5.ClH/c1-2-3-12-22-18(13-8-10-14(11-9-13)23(27)28)17-19(24)15-6-4-5-7-16(15)20(25)21(17)26;/h4-11,18,22,24H,2-3,12H2,1H3;1H
InChIKeyYEHLBEXTJFEQOL-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.18
Rot. Bonds7

About 3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride

3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride (PubChem CID 127052969) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride.

Molecular Properties

Compound Name3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride
PubChem CID127052969
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride
SMILESCCCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C21H20N2O5.ClH/c1-2-3-12-22-18(13-8-10-14(11-9-13)23(27)28)17-19(24)15-6-4-5-7-16(15)20(25)21(17)26;/h4-11,18,22,24H,2-3,12H2,1H3;1H
InChIKeyYEHLBEXTJFEQOL-UHFFFAOYSA-N
XLogP4.18
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride?
The IUPAC name of 3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride (CID 127052969) is 3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride.
What is the SMILES notation for 3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride?
The canonical SMILES for 3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride is CCCCNC(C1=C(O)c2ccccc2C(=O)C1=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride?
The InChIKey is YEHLBEXTJFEQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5.ClH/c1-2-3-12-22-18(13-8-10-14(11-9-13)23(27)28)17-19(24)15-6-4-5-7-16(15)20(25)21(17)26;/h4-11,18,22,24H,2-3,12H2,1H3;1H.
What are the key properties of 3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride?
3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride has a molecular weight of 416.86 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride is sourced from PubChem (CID 127052969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).