[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate

C16H15N3O7 — CID 46791458

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)c1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O7/c1-10(15(21)18-11-4-2-5-12(8-11)19(23)24)26-14(20)9-17-16(22)13-6-3-7-25-13/h2-8,10H,9H2,1H3,(H,17,22)(H,18,21)
InChIKeyQLKKGCVSPMMCCT-UHFFFAOYSA-N
MW361.31 g/mol
LogP1.49
Rot. Bonds7

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate (PubChem CID 46791458) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
PubChem CID46791458
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)c1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O7/c1-10(15(21)18-11-4-2-5-12(8-11)19(23)24)26-14(20)9-17-16(22)13-6-3-7-25-13/h2-8,10H,9H2,1H3,(H,17,22)(H,18,21)
InChIKeyQLKKGCVSPMMCCT-UHFFFAOYSA-N
XLogP1.49
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(3-nitroanilino)-2-oxoethyl]furan-2-carboxamide
CID 7965625
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 29155077
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 46791748
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 7879966
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7908953
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 42970594
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55498610
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate
CID 7879875
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 2551571
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 4833546

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate (CID 46791458) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate is CC(OC(=O)CNC(=O)c1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate?
The InChIKey is QLKKGCVSPMMCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7/c1-10(15(21)18-11-4-2-5-12(8-11)19(23)24)26-14(20)9-17-16(22)13-6-3-7-25-13/h2-8,10H,9H2,1H3,(H,17,22)(H,18,21).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate has a molecular weight of 361.31 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)acetate is sourced from PubChem (CID 46791458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).