(4-acetamidophenyl)azanium;nitrate;hydrate

C8H13N3O5 — CID 139083871

IUPAC(4-acetamidophenyl)azanium;nitrate;hydrate
SMILESCC(=O)Nc1ccc([NH3+])cc1.O.O=[N+]([O-])[O-]
InChIInChI=1S/C8H10N2O.NO3.H2O/c1-6(11)10-8-4-2-7(9)3-5-8;2-1(3)4;/h2-5H,9H2,1H3,(H,10,11);;1H2/q;-1;/p+1
InChIKeyGCEJCLUCAQPZDS-UHFFFAOYSA-O
MW231.21 g/mol
LogP-0.55
Rot. Bonds1

About (4-acetamidophenyl)azanium;nitrate;hydrate

(4-acetamidophenyl)azanium;nitrate;hydrate (PubChem CID 139083871) has the molecular formula C8H13N3O5 and a molecular weight of 231.21 g/mol. Its IUPAC name is (4-acetamidophenyl)azanium;nitrate;hydrate.

Molecular Properties

Compound Name(4-acetamidophenyl)azanium;nitrate;hydrate
PubChem CID139083871
Molecular FormulaC8H13N3O5
Molecular Weight231.21 g/mol
Exact Mass231.09
IUPAC Name(4-acetamidophenyl)azanium;nitrate;hydrate
SMILESCC(=O)Nc1ccc([NH3+])cc1.O.O=[N+]([O-])[O-]
InChIInChI=1S/C8H10N2O.NO3.H2O/c1-6(11)10-8-4-2-7(9)3-5-8;2-1(3)4;/h2-5H,9H2,1H3,(H,10,11);;1H2/q;-1;/p+1
InChIKeyGCEJCLUCAQPZDS-UHFFFAOYSA-O
XLogP-0.55
TPSA154.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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

N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
N-(4-hydroxyphenyl)acetamide;dihydrate
CID 140999210
N-[4-(2-nitroprop-1-enyl)phenyl]acetamide
CID 583179
N-(4-methylphenyl)acetamide
CID 7684
4-acetamidobenzenecarbothioic S-acid
CID 86154982
lithium;hydride;N-(4-hydroxyphenyl)acetamide;hexahydrate
CID 173295896
N-phenylacetamide
CID 101272191
N-(4-iodophenyl)acetamide
CID 12147
N-(4-hydroxyphenyl)acetamide;iron
CID 69304461
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
N-[4-[(4-nitrophenyl)methoxy]phenyl]acetamide
CID 895335
4-acetamido-N-[(4-nitrophenyl)methyl]benzamide
CID 60535872

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl)azanium;nitrate;hydrate?
The IUPAC name of (4-acetamidophenyl)azanium;nitrate;hydrate (CID 139083871) is (4-acetamidophenyl)azanium;nitrate;hydrate.
What is the SMILES notation for (4-acetamidophenyl)azanium;nitrate;hydrate?
The canonical SMILES for (4-acetamidophenyl)azanium;nitrate;hydrate is CC(=O)Nc1ccc([NH3+])cc1.O.O=[N+]([O-])[O-].
What is the InChIKey of (4-acetamidophenyl)azanium;nitrate;hydrate?
The InChIKey is GCEJCLUCAQPZDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10N2O.NO3.H2O/c1-6(11)10-8-4-2-7(9)3-5-8;2-1(3)4;/h2-5H,9H2,1H3,(H,10,11);;1H2/q;-1;/p+1.
What are the key properties of (4-acetamidophenyl)azanium;nitrate;hydrate?
(4-acetamidophenyl)azanium;nitrate;hydrate has a molecular weight of 231.21 g/mol, XLogP of -0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl)azanium;nitrate;hydrate is sourced from PubChem (CID 139083871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).