methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate

C13H17ClN2O5 — CID 21478602

IUPACmethyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate
SMILESCOCCCN(CC(=O)OC)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O5/c1-20-7-3-6-15(9-13(17)21-2)12-8-10(14)4-5-11(12)16(18)19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyWJXDIJITZFVYDP-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.26
Rot. Bonds8

About methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate

methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate (PubChem CID 21478602) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate
PubChem CID21478602
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Namemethyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate
SMILESCOCCCN(CC(=O)OC)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O5/c1-20-7-3-6-15(9-13(17)21-2)12-8-10(14)4-5-11(12)16(18)19/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyWJXDIJITZFVYDP-UHFFFAOYSA-N
XLogP2.26
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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CID 115472006
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3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
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3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
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methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
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2-amino-6-fluoro-N-(3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107123144
methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
CID 62006321
2-(5-chloro-2-nitroanilino)-3-methoxypropan-1-ol
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5-hydrazinyl-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
CID 63007889

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate?
The IUPAC name of methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate (CID 21478602) is methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate.
What is the SMILES notation for methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate?
The canonical SMILES for methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate is COCCCN(CC(=O)OC)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate?
The InChIKey is WJXDIJITZFVYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-20-7-3-6-15(9-13(17)21-2)12-8-10(14)4-5-11(12)16(18)19/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate?
methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate has a molecular weight of 316.74 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate is sourced from PubChem (CID 21478602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).