2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine

C12H17N5O4 — CID 178090277

IUPAC2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine
SMILESCOc1cc(N2CC[C@@H](O)C2)c([N+](=O)[O-])cc1N=C(N)N
InChIInChI=1S/C12H17N5O4/c1-21-11-5-9(16-3-2-7(18)6-16)10(17(19)20)4-8(11)15-12(13)14/h4-5,7,18H,2-3,6H2,1H3,(H4,13,14,15)/t7-/m1/s1
InChIKeyPXOIANTZQCOQBA-SSDOTTSWSA-N
MW295.30 g/mol
LogP0.08
Rot. Bonds4

About 2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine

2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine (PubChem CID 178090277) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine.

Molecular Properties

Compound Name2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine
PubChem CID178090277
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine
SMILESCOc1cc(N2CC[C@@H](O)C2)c([N+](=O)[O-])cc1N=C(N)N
InChIInChI=1S/C12H17N5O4/c1-21-11-5-9(16-3-2-7(18)6-16)10(17(19)20)4-8(11)15-12(13)14/h4-5,7,18H,2-3,6H2,1H3,(H4,13,14,15)/t7-/m1/s1
InChIKeyPXOIANTZQCOQBA-SSDOTTSWSA-N
XLogP0.08
TPSA140.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine?
The IUPAC name of 2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine (CID 178090277) is 2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine.
What is the SMILES notation for 2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine?
The canonical SMILES for 2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine is COc1cc(N2CC[C@@H](O)C2)c([N+](=O)[O-])cc1N=C(N)N.
What is the InChIKey of 2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine?
The InChIKey is PXOIANTZQCOQBA-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-21-11-5-9(16-3-2-7(18)6-16)10(17(19)20)4-8(11)15-12(13)14/h4-5,7,18H,2-3,6H2,1H3,(H4,13,14,15)/t7-/m1/s1.
What are the key properties of 2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine?
2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine has a molecular weight of 295.30 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]guanidine is sourced from PubChem (CID 178090277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).