(3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate

C10H11ClN2O3 — CID 63662731

IUPAC(3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate
SMILESNC(=O)CCOC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C10H11ClN2O3/c11-6-2-1-3-7(12)9(6)10(15)16-5-4-8(13)14/h1-3H,4-5,12H2,(H2,13,14)
InChIKeyJNQSZIUCEHZSOA-UHFFFAOYSA-N
MW242.66 g/mol
LogP0.95
Rot. Bonds4

About (3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate

(3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate (PubChem CID 63662731) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate
PubChem CID63662731
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name(3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate
SMILESNC(=O)CCOC(=O)c1c(N)cccc1Cl
InChIInChI=1S/C10H11ClN2O3/c11-6-2-1-3-7(12)9(6)10(15)16-5-4-8(13)14/h1-3H,4-5,12H2,(H2,13,14)
InChIKeyJNQSZIUCEHZSOA-UHFFFAOYSA-N
XLogP0.95
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-6-chlorobenzoate
CID 104563019
methoxymethyl 2-amino-6-chlorobenzoate
CID 65364299
2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate
CID 63661327
3-ethylsulfanylpropyl 2-amino-6-chlorobenzoate
CID 115667316
2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate
CID 63661136
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
(2-ethoxy-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663104
(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
CID 63663287
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
cyclopentylmethyl 2-amino-6-chlorobenzoate
CID 63660959
[2-(ethylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662207
(2-oxo-2-propan-2-yloxyethyl) 2-amino-6-chlorobenzoate
CID 63661316

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate?
The IUPAC name of (3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate (CID 63662731) is (3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate.
What is the SMILES notation for (3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate?
The canonical SMILES for (3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate is NC(=O)CCOC(=O)c1c(N)cccc1Cl.
What is the InChIKey of (3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate?
The InChIKey is JNQSZIUCEHZSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c11-6-2-1-3-7(12)9(6)10(15)16-5-4-8(13)14/h1-3H,4-5,12H2,(H2,13,14).
What are the key properties of (3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate?
(3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate has a molecular weight of 242.66 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate is sourced from PubChem (CID 63662731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).