2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid

C14H18N2O5 — CID 63672080

IUPAC2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid
SMILESCCCOc1cc(NC(C(=O)O)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-2-7-21-12-8-10(5-6-11(12)16(19)20)15-13(14(17)18)9-3-4-9/h5-6,8-9,13,15H,2-4,7H2,1H3,(H,17,18)
InChIKeyILGIXLNYJUHMFI-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.66
Rot. Bonds8

About 2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid

2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid (PubChem CID 63672080) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid
PubChem CID63672080
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid
SMILESCCCOc1cc(NC(C(=O)O)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-2-7-21-12-8-10(5-6-11(12)16(19)20)15-13(14(17)18)9-3-4-9/h5-6,8-9,13,15H,2-4,7H2,1H3,(H,17,18)
InChIKeyILGIXLNYJUHMFI-UHFFFAOYSA-N
XLogP2.66
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
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

N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
CID 79246995
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
N-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetamide
CID 63670428
4-nitro-3-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 79360119
N-(4-nitro-3-propoxyphenyl)azetidin-3-amine
CID 66186786
[1-(4-nitro-3-propoxyanilino)cyclopentyl]methanol
CID 63671999
N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline
CID 63669905
(2S)-2-(3-ethoxy-4-nitroanilino)hexanoic acid
CID 122062837
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
CID 113485591
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid?
The IUPAC name of 2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid (CID 63672080) is 2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid?
The canonical SMILES for 2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid is CCCOc1cc(NC(C(=O)O)C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid?
The InChIKey is ILGIXLNYJUHMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-7-21-12-8-10(5-6-11(12)16(19)20)15-13(14(17)18)9-3-4-9/h5-6,8-9,13,15H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid?
2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid has a molecular weight of 294.31 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid is sourced from PubChem (CID 63672080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).