(4-aminophenyl) acetate;nitrous acid

C8H10N2O4 — CID 174579192

IUPAC(4-aminophenyl) acetate;nitrous acid
SMILESCC(=O)Oc1ccc(N)cc1.O=NO
InChIInChI=1S/C8H9NO2.HNO2/c1-6(10)11-8-4-2-7(9)3-5-8;2-1-3/h2-5H,9H2,1H3;(H,2,3)
InChIKeyHKMBXKXATWOIAD-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.34
Rot. Bonds1

About (4-aminophenyl) acetate;nitrous acid

(4-aminophenyl) acetate;nitrous acid (PubChem CID 174579192) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is (4-aminophenyl) acetate;nitrous acid.

Molecular Properties

Compound Name(4-aminophenyl) acetate;nitrous acid
PubChem CID174579192
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name(4-aminophenyl) acetate;nitrous acid
SMILESCC(=O)Oc1ccc(N)cc1.O=NO
InChIInChI=1S/C8H9NO2.HNO2/c1-6(10)11-8-4-2-7(9)3-5-8;2-1-3/h2-5H,9H2,1H3;(H,2,3)
InChIKeyHKMBXKXATWOIAD-UHFFFAOYSA-N
XLogP1.34
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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(4-aminophenyl) N,N-dimethylcarbamate
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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) acetate;nitrous acid?
The IUPAC name of (4-aminophenyl) acetate;nitrous acid (CID 174579192) is (4-aminophenyl) acetate;nitrous acid.
What is the SMILES notation for (4-aminophenyl) acetate;nitrous acid?
The canonical SMILES for (4-aminophenyl) acetate;nitrous acid is CC(=O)Oc1ccc(N)cc1.O=NO.
What is the InChIKey of (4-aminophenyl) acetate;nitrous acid?
The InChIKey is HKMBXKXATWOIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.HNO2/c1-6(10)11-8-4-2-7(9)3-5-8;2-1-3/h2-5H,9H2,1H3;(H,2,3).
What are the key properties of (4-aminophenyl) acetate;nitrous acid?
(4-aminophenyl) acetate;nitrous acid has a molecular weight of 198.18 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) acetate;nitrous acid is sourced from PubChem (CID 174579192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).