N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine

C11H13ClN2O3 — CID 80713830

IUPACN-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine
SMILESO=[N+]([O-])c1ccc(CNC2CCOC2)c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c12-11-5-10(14(15)16)2-1-8(11)6-13-9-3-4-17-7-9/h1-2,5,9,13H,3-4,6-7H2
InChIKeyYWIBZLRZOQKJGN-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.13
Rot. Bonds4

About N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine

N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine (PubChem CID 80713830) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine
PubChem CID80713830
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine
SMILESO=[N+]([O-])c1ccc(CNC2CCOC2)c(Cl)c1
InChIInChI=1S/C11H13ClN2O3/c12-11-5-10(14(15)16)2-1-8(11)6-13-9-3-4-17-7-9/h1-2,5,9,13H,3-4,6-7H2
InChIKeyYWIBZLRZOQKJGN-UHFFFAOYSA-N
XLogP2.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine
CID 104665786
N-[(4-bromo-2-chlorophenyl)methyl]oxolan-3-amine
CID 115688940
N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64733850
N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
CID 78998853
N-[2-(4-nitrophenyl)ethyl]oxolan-3-amine
CID 63335701
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 61313625
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
N-(2-chloro-4-nitrophenyl)oxepan-4-amine
CID 65081631
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64911603

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine (CID 80713830) is N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine is O=[N+]([O-])c1ccc(CNC2CCOC2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine?
The InChIKey is YWIBZLRZOQKJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-11-5-10(14(15)16)2-1-8(11)6-13-9-3-4-17-7-9/h1-2,5,9,13H,3-4,6-7H2.
What are the key properties of N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine?
N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine has a molecular weight of 256.69 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine is sourced from PubChem (CID 80713830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).