[2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate

C11H13ClN2O4 — CID 174465898

IUPAC[2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate
SMILESCC(=O)ON(C)CCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-8(15)18-13(2)6-5-9-3-4-10(12)7-11(9)14(16)17/h3-4,7H,5-6H2,1-2H3
InChIKeyGMDSEKDHHAWIAX-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.20
Rot. Bonds5

About [2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate

[2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate (PubChem CID 174465898) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is [2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate
PubChem CID174465898
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name[2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate
SMILESCC(=O)ON(C)CCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-8(15)18-13(2)6-5-9-3-4-10(12)7-11(9)14(16)17/h3-4,7H,5-6H2,1-2H3
InChIKeyGMDSEKDHHAWIAX-UHFFFAOYSA-N
XLogP2.20
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
CID 165349117
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
CID 18370599
1-(4-chloro-2-nitrophenyl)pentan-3-ol
CID 62100784
2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 62102758
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332
1-(3-bromopropyl)-4-chloro-2-nitrobenzene
CID 118835847
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid
CID 62102432
1-O-[(4-chloro-2-nitrophenyl)methyl] 4-O-(2-methylpropyl) butanedioate
CID 91702744
2-[(4-chloro-2-nitrophenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 113360324
methyl 2-amino-3-(4-chloro-2-nitrophenyl)propanoate;hydrochloride
CID 155858941

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate?
The IUPAC name of [2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate (CID 174465898) is [2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate.
What is the SMILES notation for [2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate?
The canonical SMILES for [2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate is CC(=O)ON(C)CCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate?
The InChIKey is GMDSEKDHHAWIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-8(15)18-13(2)6-5-9-3-4-10(12)7-11(9)14(16)17/h3-4,7H,5-6H2,1-2H3.
What are the key properties of [2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate?
[2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate has a molecular weight of 272.69 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitrophenyl)ethyl-methylamino] acetate is sourced from PubChem (CID 174465898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).