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

C10H11ClN2O4 — CID 54900140

IUPAC2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
SMILESCCN(CC(=O)O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4/c1-2-12(6-10(14)15)8-4-3-7(11)5-9(8)13(16)17/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyQGCMDESOUBRZCB-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.16
Rot. Bonds5

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

2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid (PubChem CID 54900140) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
PubChem CID54900140
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
SMILESCCN(CC(=O)O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4/c1-2-12(6-10(14)15)8-4-3-7(11)5-9(8)13(16)17/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyQGCMDESOUBRZCB-UHFFFAOYSA-N
XLogP2.16
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.16
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-methoxy-2-nitroanilino)acetic acid
CID 54900187
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
2-(4-chloro-N-ethyl-2-methylanilino)acetic acid
CID 83560488
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
CID 54949262
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612
2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 9113455
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
CID 66066432
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid (CID 54900140) is 2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid is CCN(CC(=O)O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid?
The InChIKey is QGCMDESOUBRZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-2-12(6-10(14)15)8-4-3-7(11)5-9(8)13(16)17/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid?
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid has a molecular weight of 258.66 g/mol, XLogP of 2.16, 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)acetic acid is sourced from PubChem (CID 54900140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).