1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one

C29H22N6O5 — CID 162669334

IUPAC1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one
SMILESCc1ccc([N+](=O)[O-])c2c(NCCNc3ccc([N+](=O)[O-])c4[nH]c5ccccc5c(=O)c34)c3ccccc3nc12
InChIInChI=1S/C29H22N6O5/c1-16-10-12-22(34(37)38)25-26(16)32-19-8-4-2-6-17(19)27(25)31-15-14-30-21-11-13-23(35(39)40)28-24(21)29(36)18-7-3-5-9-20(18)33-28/h2-13,30H,14-15H2,1H3,(H,31,32)(H,33,36)
InChIKeyGMNBIUPKMOZXRT-UHFFFAOYSA-N
MW534.53 g/mol
LogP6.03
Rot. Bonds7

About 1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one

1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one (PubChem CID 162669334) has the molecular formula C29H22N6O5 and a molecular weight of 534.53 g/mol. Its IUPAC name is 1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one.

Molecular Properties

Compound Name1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one
PubChem CID162669334
Molecular FormulaC29H22N6O5
Molecular Weight534.53 g/mol
Exact Mass534.17
IUPAC Name1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one
SMILESCc1ccc([N+](=O)[O-])c2c(NCCNc3ccc([N+](=O)[O-])c4[nH]c5ccccc5c(=O)c34)c3ccccc3nc12
InChIInChI=1S/C29H22N6O5/c1-16-10-12-22(34(37)38)25-26(16)32-19-8-4-2-6-17(19)27(25)31-15-14-30-21-11-13-23(35(39)40)28-24(21)29(36)18-7-3-5-9-20(18)33-28/h2-13,30H,14-15H2,1H3,(H,31,32)(H,33,36)
InChIKeyGMNBIUPKMOZXRT-UHFFFAOYSA-N
XLogP6.03
TPSA156.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one?
The IUPAC name of 1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one (CID 162669334) is 1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one.
What is the SMILES notation for 1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one?
The canonical SMILES for 1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one is Cc1ccc([N+](=O)[O-])c2c(NCCNc3ccc([N+](=O)[O-])c4[nH]c5ccccc5c(=O)c34)c3ccccc3nc12.
What is the InChIKey of 1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one?
The InChIKey is GMNBIUPKMOZXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O5/c1-16-10-12-22(34(37)38)25-26(16)32-19-8-4-2-6-17(19)27(25)31-15-14-30-21-11-13-23(35(39)40)28-24(21)29(36)18-7-3-5-9-20(18)33-28/h2-13,30H,14-15H2,1H3,(H,31,32)(H,33,36).
What are the key properties of 1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one?
1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one has a molecular weight of 534.53 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-1-nitroacridin-9-yl)amino]ethylamino]-4-nitro-10H-acridin-9-one is sourced from PubChem (CID 162669334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).