[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate

C13H13ClN2O5 — CID 3953544

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
SMILESCC(OC(=O)C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H13ClN2O5/c1-7(21-13(18)8-2-3-8)12(17)15-11-5-4-9(16(19)20)6-10(11)14/h4-8H,2-3H2,1H3,(H,15,17)
InChIKeyRVRBWWZHOWEEAC-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.53
Rot. Bonds5

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate (PubChem CID 3953544) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
PubChem CID3953544
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
SMILESCC(OC(=O)C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H13ClN2O5/c1-7(21-13(18)8-2-3-8)12(17)15-11-5-4-9(16(19)20)6-10(11)14/h4-8H,2-3H2,1H3,(H,15,17)
InChIKeyRVRBWWZHOWEEAC-UHFFFAOYSA-N
XLogP2.53
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate (CID 3953544) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate is CC(OC(=O)C1CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The InChIKey is RVRBWWZHOWEEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-7(21-13(18)8-2-3-8)12(17)15-11-5-4-9(16(19)20)6-10(11)14/h4-8H,2-3H2,1H3,(H,15,17).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate has a molecular weight of 312.71 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate is sourced from PubChem (CID 3953544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).