4-[(1-nitroacridin-9-yl)amino]butanoic acid

C17H15N3O4 — CID 14580025

IUPAC4-[(1-nitroacridin-9-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C17H15N3O4/c21-15(22)9-4-10-18-17-11-5-1-2-6-12(11)19-13-7-3-8-14(16(13)17)20(23)24/h1-3,5-8H,4,9-10H2,(H,18,19)(H,21,22)
InChIKeyCWSPYTSBZVAWFX-UHFFFAOYSA-N
MW325.32 g/mol
LogP3.57
Rot. Bonds6

About 4-[(1-nitroacridin-9-yl)amino]butanoic acid

4-[(1-nitroacridin-9-yl)amino]butanoic acid (PubChem CID 14580025) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 4-[(1-nitroacridin-9-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-nitroacridin-9-yl)amino]butanoic acid
PubChem CID14580025
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name4-[(1-nitroacridin-9-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChIInChI=1S/C17H15N3O4/c21-15(22)9-4-10-18-17-11-5-1-2-6-12(11)19-13-7-3-8-14(16(13)17)20(23)24/h1-3,5-8H,4,9-10H2,(H,18,19)(H,21,22)
InChIKeyCWSPYTSBZVAWFX-UHFFFAOYSA-N
XLogP3.57
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N',N'-dimethyl-N-(1-nitroacridin-9-yl)propane-1,3-diamine;hydrochloride
CID 54607240
1-nitro-N-(2-pyridin-2-ylethyl)acridin-9-amine;dihydrochloride
CID 21142984
3-N,3-N-dimethyl-1-N-(1-nitroacridin-9-yl)pentane-1,3-diamine
CID 10089369
4-[(8-nitroquinolin-4-yl)amino]butanoic acid
CID 83060998
1-[(1-nitroacridin-9-yl)amino]butan-1-ol
CID 88722937
6-[(2,4-dinitronaphthalen-1-yl)amino]hexanoic acid
CID 3097286
6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
1-N-(1-nitroacridin-9-yl)-1-N'-propan-2-ylethane-1,1-diamine
CID 21332765
3-[(4-methyl-1-nitroacridin-9-yl)amino]propyl propanoate;hydrochloride
CID 18505074
1-N-ethyl-1-N'-(1-nitroacridin-9-yl)propane-1,1-diamine;dihydrochloride
CID 21332770
N-hydroxy-9-[3-[[1-[hydroxy(oxido)azaniumyl]acridin-9-yl]amino]propylamino]acridin-1-amine oxide
CID 21143774
3-[2-(acridin-9-ylamino)ethylamino]propanoic acid
CID 71513367

Frequently Asked Questions

What is the IUPAC name of 4-[(1-nitroacridin-9-yl)amino]butanoic acid?
The IUPAC name of 4-[(1-nitroacridin-9-yl)amino]butanoic acid (CID 14580025) is 4-[(1-nitroacridin-9-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-nitroacridin-9-yl)amino]butanoic acid?
The canonical SMILES for 4-[(1-nitroacridin-9-yl)amino]butanoic acid is O=C(O)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12.
What is the InChIKey of 4-[(1-nitroacridin-9-yl)amino]butanoic acid?
The InChIKey is CWSPYTSBZVAWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-15(22)9-4-10-18-17-11-5-1-2-6-12(11)19-13-7-3-8-14(16(13)17)20(23)24/h1-3,5-8H,4,9-10H2,(H,18,19)(H,21,22).
What are the key properties of 4-[(1-nitroacridin-9-yl)amino]butanoic acid?
4-[(1-nitroacridin-9-yl)amino]butanoic acid has a molecular weight of 325.32 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-nitroacridin-9-yl)amino]butanoic acid is sourced from PubChem (CID 14580025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).