N-(3-chloro-2-nitrophenyl)oxan-4-amine

C11H13ClN2O3 — CID 104835729

IUPACN-(3-chloro-2-nitrophenyl)oxan-4-amine
SMILESO=[N+]([O-])c1c(Cl)cccc1NC1CCOCC1
InChIInChI=1S/C11H13ClN2O3/c12-9-2-1-3-10(11(9)14(15)16)13-8-4-6-17-7-5-8/h1-3,8,13H,4-7H2
InChIKeyVFLXKUWBWIOIOY-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.84
Rot. Bonds3

About N-(3-chloro-2-nitrophenyl)oxan-4-amine

N-(3-chloro-2-nitrophenyl)oxan-4-amine (PubChem CID 104835729) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-(3-chloro-2-nitrophenyl)oxan-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2-nitrophenyl)oxan-4-amine
PubChem CID104835729
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-(3-chloro-2-nitrophenyl)oxan-4-amine
SMILESO=[N+]([O-])c1c(Cl)cccc1NC1CCOCC1
InChIInChI=1S/C11H13ClN2O3/c12-9-2-1-3-10(11(9)14(15)16)13-8-4-6-17-7-5-8/h1-3,8,13H,4-7H2
InChIKeyVFLXKUWBWIOIOY-UHFFFAOYSA-N
XLogP2.84
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.84
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-(3-chloro-2-nitrophenyl)-2,2-diethyloxan-4-amine
CID 104836068
N-(3-chloro-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 113458877
2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine
CID 80853654
N-(3-chloro-2-nitrophenyl)-1-cyclopropylpyrrolidin-3-amine
CID 104835856
N-(3-chloro-2-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 113458913
3-chloro-2-N,2-N-dimethyl-1-N-(oxan-4-yl)benzene-1,2-diamine
CID 43739695
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
N-(2-methyl-3-nitrophenyl)oxepan-4-amine
CID 65081434
N-(2-chlorophenyl)oxepan-4-amine
CID 65076772
N-(2-chloro-4-nitrophenyl)oxepan-4-amine
CID 65081631
N-(3-chloro-2-pyrrolidin-1-ylphenyl)oxan-4-amine
CID 50970392
3-chloro-N-(2-methylsulfanylcyclohexyl)-2-nitroaniline
CID 114123762

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-nitrophenyl)oxan-4-amine?
The IUPAC name of N-(3-chloro-2-nitrophenyl)oxan-4-amine (CID 104835729) is N-(3-chloro-2-nitrophenyl)oxan-4-amine.
What is the SMILES notation for N-(3-chloro-2-nitrophenyl)oxan-4-amine?
The canonical SMILES for N-(3-chloro-2-nitrophenyl)oxan-4-amine is O=[N+]([O-])c1c(Cl)cccc1NC1CCOCC1.
What is the InChIKey of N-(3-chloro-2-nitrophenyl)oxan-4-amine?
The InChIKey is VFLXKUWBWIOIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-9-2-1-3-10(11(9)14(15)16)13-8-4-6-17-7-5-8/h1-3,8,13H,4-7H2.
What are the key properties of N-(3-chloro-2-nitrophenyl)oxan-4-amine?
N-(3-chloro-2-nitrophenyl)oxan-4-amine has a molecular weight of 256.69 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-nitrophenyl)oxan-4-amine is sourced from PubChem (CID 104835729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).