3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid

C12H15ClN2O4 — CID 113315920

IUPAC3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-3-14(7-8(2)12(16)17)11-6-9(13)4-5-10(11)15(18)19/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyDJEYSSKHWQKYAH-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.80
Rot. Bonds6

About 3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid

3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 113315920) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
PubChem CID113315920
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-3-14(7-8(2)12(16)17)11-6-9(13)4-5-10(11)15(18)19/h4-6,8H,3,7H2,1-2H3,(H,16,17)
InChIKeyDJEYSSKHWQKYAH-UHFFFAOYSA-N
XLogP2.80
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083281
3-(N-ethyl-3-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 62828295
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
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3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
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N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
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5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619287
3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
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1-(N-ethyl-2-nitroanilino)propan-2-ol
CID 139729863
2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid
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2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
CID 79580670

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid (CID 113315920) is 3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is DJEYSSKHWQKYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-3-14(7-8(2)12(16)17)11-6-9(13)4-5-10(11)15(18)19/h4-6,8H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid?
3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 286.71 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 113315920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).