2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid

C12H15ClN2O4 — CID 62819612

IUPAC2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCCN(c1ccc(Cl)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-4-14(12(2,3)11(16)17)9-6-5-8(13)7-10(9)15(18)19/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyZXSVGRKMHNKROS-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.94
Rot. Bonds5

About 2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid

2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 62819612) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
PubChem CID62819612
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
SMILESCCN(c1ccc(Cl)cc1[N+](=O)[O-])C(C)(C)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-4-14(12(2,3)11(16)17)9-6-5-8(13)7-10(9)15(18)19/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyZXSVGRKMHNKROS-UHFFFAOYSA-N
XLogP2.94
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.94
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

2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123500
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083105
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
2-[ethyl-(3-nitro-4-pyridinyl)amino]-2-methylpropanoic acid
CID 62818391
2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid
CID 55123358
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
2-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentanoic acid
CID 62101780
N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide
CID 135083420

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid (CID 62819612) is 2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid is CCN(c1ccc(Cl)cc1[N+](=O)[O-])C(C)(C)C(=O)O.
What is the InChIKey of 2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is ZXSVGRKMHNKROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-4-14(12(2,3)11(16)17)9-6-5-8(13)7-10(9)15(18)19/h5-7H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid?
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 286.71 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 62819612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).