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

C24H19ClN2O5 — CID 127051602

IUPAC3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride
SMILESCl.O=C1C(=O)c2ccccc2C(O)=C1C(NCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18N2O5.ClH/c27-22-18-8-4-5-9-19(18)23(28)24(29)20(22)21(25-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)26(30)31;/h1-13,21,25,27H,14H2;1H
InChIKeyPKCPTLLYRIGCNR-UHFFFAOYSA-N
MW450.88 g/mol
LogP4.58
Rot. Bonds6

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

3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride (PubChem CID 127051602) has the molecular formula C24H19ClN2O5 and a molecular weight of 450.88 g/mol. Its IUPAC name is 3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride.

Molecular Properties

Compound Name3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride
PubChem CID127051602
Molecular FormulaC24H19ClN2O5
Molecular Weight450.88 g/mol
Exact Mass450.10
IUPAC Name3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride
SMILESCl.O=C1C(=O)c2ccccc2C(O)=C1C(NCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18N2O5.ClH/c27-22-18-8-4-5-9-19(18)23(28)24(29)20(22)21(25-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)26(30)31;/h1-13,21,25,27H,14H2;1H
InChIKeyPKCPTLLYRIGCNR-UHFFFAOYSA-N
XLogP4.58
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.88
LogP ≤ 54.58
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-3-[4-(4-nitrophenyl)piperazin-1-yl]naphthalene-1,2-dione
CID 155544523
4-Hydroxy-3-[(3-nitroanilino)-(4-nitrophenyl)methyl]naphthalene-1,2-dione
CID 168272126
2-Hydroxy-3-(4-nitrophenyl)naphthalene-1,4-dione
CID 687148
3-Hydroxy-2-(4-nitrobenzyl)-3-phenyl-2,3-dihydroisoindol-1-one
CID 51349702
4-Hydroxy-3-[(4-nitrophenyl)methyl]naphthalene-1,2-dione
CID 14424190
3-[Butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 44139966
3-[(Benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 44139967
tert-butyl N-[2-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]ethyl]carbamate
CID 127048917
3-[(3-Chloropropylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 127052961
tert-butyl N-[3-[[(1-hydroxy-3,4-dioxonaphthalen-2-yl)-(4-nitrophenyl)methyl]amino]propyl]carbamate
CID 127052962
3-[Butylamino-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride
CID 127052969
3-[(Heptylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione
CID 127052970

Frequently Asked Questions

What is the IUPAC name of 3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride?
The IUPAC name of 3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride (CID 127051602) is 3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride.
What is the SMILES notation for 3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride?
The canonical SMILES for 3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride is Cl.O=C1C(=O)c2ccccc2C(O)=C1C(NCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride?
The InChIKey is PKCPTLLYRIGCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5.ClH/c27-22-18-8-4-5-9-19(18)23(28)24(29)20(22)21(25-14-15-6-2-1-3-7-15)16-10-12-17(13-11-16)26(30)31;/h1-13,21,25,27H,14H2;1H.
What are the key properties of 3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride?
3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride has a molecular weight of 450.88 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(benzylamino)-(4-nitrophenyl)methyl]-4-hydroxynaphthalene-1,2-dione;hydrochloride is sourced from PubChem (CID 127051602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).