4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile

C12H14N4O3 — CID 43598978

IUPAC4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile
SMILESCO[C@H]1CNCC1Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-19-12-7-14-6-10(12)15-9-3-2-8(5-13)4-11(9)16(17)18/h2-4,10,12,14-15H,6-7H2,1H3/t10?,12-/m0/s1
InChIKeyRQCTURBZGHVVSP-KFJBMODSSA-N
MW262.27 g/mol
LogP0.87
Rot. Bonds4

About 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile

4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile (PubChem CID 43598978) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile
PubChem CID43598978
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile
SMILESCO[C@H]1CNCC1Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-19-12-7-14-6-10(12)15-9-3-2-8(5-13)4-11(9)16(17)18/h2-4,10,12,14-15H,6-7H2,1H3/t10?,12-/m0/s1
InChIKeyRQCTURBZGHVVSP-KFJBMODSSA-N
XLogP0.87
TPSA100.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile (CID 43598978) is 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile is CO[C@H]1CNCC1Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile?
The InChIKey is RQCTURBZGHVVSP-KFJBMODSSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-19-12-7-14-6-10(12)15-9-3-2-8(5-13)4-11(9)16(17)18/h2-4,10,12,14-15H,6-7H2,1H3/t10?,12-/m0/s1.
What are the key properties of 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile?
4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile has a molecular weight of 262.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 43598978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).