[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate

C13H15N3O4 — CID 70015782

IUPAC[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
SMILESCC[C@H](COC(C)=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-3-11(8-20-9(2)17)15-12-5-4-10(7-14)6-13(12)16(18)19/h4-6,11,15H,3,8H2,1-2H3/t11-/m1/s1
InChIKeyXTIZYBQWBZSQRQ-LLVKDONJSA-N
MW277.28 g/mol
LogP2.22
Rot. Bonds6

About [(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate

[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate (PubChem CID 70015782) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is [(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate.

Molecular Properties

Compound Name[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
PubChem CID70015782
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
SMILESCC[C@H](COC(C)=O)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-3-11(8-20-9(2)17)15-12-5-4-10(7-14)6-13(12)16(18)19/h4-6,11,15H,3,8H2,1-2H3/t11-/m1/s1
InChIKeyXTIZYBQWBZSQRQ-LLVKDONJSA-N
XLogP2.22
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
CID 115899310
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
2-amino-N-(4-cyano-2-nitrophenyl)pentanamide
CID 78965671
3-amino-N-(4-cyano-2-nitrophenyl)-2-methoxypropanamide
CID 106112938
2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide
CID 115595443
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate?
The IUPAC name of [(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate (CID 70015782) is [(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate.
What is the SMILES notation for [(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate?
The canonical SMILES for [(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate is CC[C@H](COC(C)=O)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate?
The InChIKey is XTIZYBQWBZSQRQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-11(8-20-9(2)17)15-12-5-4-10(7-14)6-13(12)16(18)19/h4-6,11,15H,3,8H2,1-2H3/t11-/m1/s1.
What are the key properties of [(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate?
[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate has a molecular weight of 277.28 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate is sourced from PubChem (CID 70015782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).