2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid

C13H16N2O5 — CID 63671403

IUPAC2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
SMILESCCOc1cc(N(CC(=O)O)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-2-20-12-7-10(5-6-11(12)15(18)19)14(8-13(16)17)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,16,17)
InChIKeyHFVRTCCYQNSJNQ-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.05
Rot. Bonds7

About 2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid

2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid (PubChem CID 63671403) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
PubChem CID63671403
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid
SMILESCCOc1cc(N(CC(=O)O)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-2-20-12-7-10(5-6-11(12)15(18)19)14(8-13(16)17)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,16,17)
InChIKeyHFVRTCCYQNSJNQ-UHFFFAOYSA-N
XLogP2.05
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
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

2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
2-(3-ethoxy-4-nitro-N-propylanilino)acetic acid
CID 63672077
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
2-[cyclopropylmethyl-[3-(3-ethoxy-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061359
2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid
CID 55067678
methyl 2-(3-ethoxy-4-nitro-N-propylanilino)acetate
CID 63677941
N-benzyl-N-cyclopropyl-4-ethoxy-3-nitrobenzamide
CID 38270776
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
CID 63676653
2-(N-cyclopentyl-4-nitroanilino)acetic acid
CID 60838150
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
N'-(3-ethoxy-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900597

Frequently Asked Questions

What is the IUPAC name of 2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid?
The IUPAC name of 2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid (CID 63671403) is 2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid.
What is the SMILES notation for 2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid?
The canonical SMILES for 2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid is CCOc1cc(N(CC(=O)O)C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid?
The InChIKey is HFVRTCCYQNSJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-20-12-7-10(5-6-11(12)15(18)19)14(8-13(16)17)9-3-4-9/h5-7,9H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid?
2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid has a molecular weight of 280.28 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyclopropyl-3-ethoxy-4-nitroanilino)acetic acid is sourced from PubChem (CID 63671403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).