CID 102254263

C11H15N3O4+ — CID 102254263

IUPAC—
SMILESCCC(=[O+])ONCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O4/c1-2-11(15)18-13-8-7-12-9-3-5-10(6-4-9)14(16)17/h3-6,12-13H,2,7-8H2,1H3/q+1
InChIKeyLQBZKHARGDBFOE-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.46
Rot. Bonds7

About CID 102254263

CID 102254263 (PubChem CID 102254263) has the molecular formula C11H15N3O4+ and a molecular weight of 253.26 g/mol.

Molecular Properties

Compound NameCID 102254263
PubChem CID102254263
Molecular FormulaC11H15N3O4+
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name—
SMILESCCC(=[O+])ONCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O4/c1-2-11(15)18-13-8-7-12-9-3-5-10(6-4-9)14(16)17/h3-6,12-13H,2,7-8H2,1H3/q+1
InChIKeyLQBZKHARGDBFOE-UHFFFAOYSA-N
XLogP1.46
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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

CID 102254259
CID 102254259
N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
CID 18522688
(2S)-2-(4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309027
2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 51222088
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
(2R)-2-(4-bromophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9308800
N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
CID 57007665
1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433

Frequently Asked Questions

What is the IUPAC name of CID 102254263?
The IUPAC name of CID 102254263 (CID 102254263) is not available.
What is the SMILES notation for CID 102254263?
The canonical SMILES for CID 102254263 is CCC(=[O+])ONCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of CID 102254263?
The InChIKey is LQBZKHARGDBFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-2-11(15)18-13-8-7-12-9-3-5-10(6-4-9)14(16)17/h3-6,12-13H,2,7-8H2,1H3/q+1.
What are the key properties of CID 102254263?
CID 102254263 has a molecular weight of 253.26 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102254263 is sourced from PubChem (CID 102254263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).