N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide

C23H23N4O3+ — CID 7328471

IUPACN-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide
SMILESO=C(Nc1ccc2c3c(cccc13)CC2)c1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1
InChIInChI=1S/C23H22N4O3/c28-23(25-20-8-6-16-5-4-15-2-1-3-18(20)22(15)16)19-14-17(27(29)30)7-9-21(19)26-12-10-24-11-13-26/h1-3,6-9,14,24H,4-5,10-13H2,(H,25,28)/p+1
InChIKeyPCQPHAQADBNWDV-UHFFFAOYSA-O
MW403.46 g/mol
LogP2.48
Rot. Bonds4

About N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide

N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide (PubChem CID 7328471) has the molecular formula C23H23N4O3+ and a molecular weight of 403.46 g/mol. Its IUPAC name is N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide.

Molecular Properties

Compound NameN-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide
PubChem CID7328471
Molecular FormulaC23H23N4O3+
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC NameN-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide
SMILESO=C(Nc1ccc2c3c(cccc13)CC2)c1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1
InChIInChI=1S/C23H22N4O3/c28-23(25-20-8-6-16-5-4-15-2-1-3-18(20)22(15)16)19-14-17(27(29)30)7-9-21(19)26-12-10-24-11-13-26/h1-3,6-9,14,24H,4-5,10-13H2,(H,25,28)/p+1
InChIKeyPCQPHAQADBNWDV-UHFFFAOYSA-O
XLogP2.48
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478
N-(1,2-dihydroacenaphthylen-5-yl)-2-(4-nitrophenyl)acetamide
CID 23875149
N-(2-bromophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 26913690
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
N-(2,6-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 51158852
2-methyl-3-[[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]amino]benzoic acid
CID 28674359
N-[2-[(4-chlorobenzoyl)amino]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55750229
N-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 9209368
N'-benzoyl-5-nitro-2-pyrrolidin-1-ylbenzohydrazide
CID 9279009

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide?
The IUPAC name of N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide (CID 7328471) is N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide.
What is the SMILES notation for N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide?
The canonical SMILES for N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide is O=C(Nc1ccc2c3c(cccc13)CC2)c1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1.
What is the InChIKey of N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide?
The InChIKey is PCQPHAQADBNWDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22N4O3/c28-23(25-20-8-6-16-5-4-15-2-1-3-18(20)22(15)16)19-14-17(27(29)30)7-9-21(19)26-12-10-24-11-13-26/h1-3,6-9,14,24H,4-5,10-13H2,(H,25,28)/p+1.
What are the key properties of N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide?
N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide has a molecular weight of 403.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroacenaphthylen-5-yl)-5-nitro-2-piperazin-4-ium-1-ylbenzamide is sourced from PubChem (CID 7328471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).