acetic acid;(2-aminophenyl) carbonochloridate

C9H10ClNO4 — CID 175237733

IUPACacetic acid;(2-aminophenyl) carbonochloridate
SMILESCC(=O)O.Nc1ccccc1OC(=O)Cl
InChIInChI=1S/C7H6ClNO2.C2H4O2/c8-7(10)11-6-4-2-1-3-5(6)9;1-2(3)4/h1-4H,9H2;1H3,(H,3,4)
InChIKeyAYRAKBQBSHLKLP-UHFFFAOYSA-N
MW231.64 g/mol
LogP2.10
Rot. Bonds1

About acetic acid;(2-aminophenyl) carbonochloridate

acetic acid;(2-aminophenyl) carbonochloridate (PubChem CID 175237733) has the molecular formula C9H10ClNO4 and a molecular weight of 231.64 g/mol. Its IUPAC name is acetic acid;(2-aminophenyl) carbonochloridate.

Molecular Properties

Compound Nameacetic acid;(2-aminophenyl) carbonochloridate
PubChem CID175237733
Molecular FormulaC9H10ClNO4
Molecular Weight231.64 g/mol
Exact Mass231.03
IUPAC Nameacetic acid;(2-aminophenyl) carbonochloridate
SMILESCC(=O)O.Nc1ccccc1OC(=O)Cl
InChIInChI=1S/C7H6ClNO2.C2H4O2/c8-7(10)11-6-4-2-1-3-5(6)9;1-2(3)4/h1-4H,9H2;1H3,(H,3,4)
InChIKeyAYRAKBQBSHLKLP-UHFFFAOYSA-N
XLogP2.10
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.64
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methanamine;phenyl carbonochloridate
CID 91260916
chloro acetate;phenyl carbonochloridate
CID 87652464
2-ethoxyaniline;propan-2-one
CID 517004
2,3-dihydroxybutanedioic acid;2-methoxyaniline
CID 175318404
2-[(E)-1-iodoprop-1-enoxy]aniline
CID 167110179
(2-aminophenyl) pentyl carbonate
CID 139745164
benzene-1,2-diamine;carbonic acid
CID 22256139
iron;phenyl carbonochloridate
CID 159914445
methane;methyl 4-carbonochloridoylbenzoate;2-phenoxyaniline
CID 158839752
2-[2-(2-aminophenoxy)phenyl]acetic acid
CID 13409453
2-(3,3-dichloroprop-2-enoxy)aniline
CID 164664249
N-[4-(2-aminophenoxy)phenyl]acetamide
CID 101461419

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2-aminophenyl) carbonochloridate?
The IUPAC name of acetic acid;(2-aminophenyl) carbonochloridate (CID 175237733) is acetic acid;(2-aminophenyl) carbonochloridate.
What is the SMILES notation for acetic acid;(2-aminophenyl) carbonochloridate?
The canonical SMILES for acetic acid;(2-aminophenyl) carbonochloridate is CC(=O)O.Nc1ccccc1OC(=O)Cl.
What is the InChIKey of acetic acid;(2-aminophenyl) carbonochloridate?
The InChIKey is AYRAKBQBSHLKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2.C2H4O2/c8-7(10)11-6-4-2-1-3-5(6)9;1-2(3)4/h1-4H,9H2;1H3,(H,3,4).
What are the key properties of acetic acid;(2-aminophenyl) carbonochloridate?
acetic acid;(2-aminophenyl) carbonochloridate has a molecular weight of 231.64 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2-aminophenyl) carbonochloridate is sourced from PubChem (CID 175237733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).