N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine

C13H17N3O3 — CID 139365930

IUPACN-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine
SMILES[H]/N=C/c1c(NC2CCCCO2)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O3/c1-9-10(8-14)11(5-6-12(9)16(17)18)15-13-4-2-3-7-19-13/h5-6,8,13-15H,2-4,7H2,1H3/b14-8+
InChIKeyHPIHQLNTXNQMJX-RIYZIHGNSA-N
MW263.30 g/mol
LogP2.84
Rot. Bonds4

About N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine

N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine (PubChem CID 139365930) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine.

Molecular Properties

Compound NameN-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine
PubChem CID139365930
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine
SMILES[H]/N=C/c1c(NC2CCCCO2)ccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H17N3O3/c1-9-10(8-14)11(5-6-12(9)16(17)18)15-13-4-2-3-7-19-13/h5-6,8,13-15H,2-4,7H2,1H3/b14-8+
InChIKeyHPIHQLNTXNQMJX-RIYZIHGNSA-N
XLogP2.84
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
CID 177026949
methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate
CID 167180087
N-(3,5-difluoro-2-methanimidoylphenyl)oxan-2-amine
CID 139376476
5-methyl-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990775
4-methyl-2-nitro-N-(oxan-2-yloxy)aniline
CID 133389460
2-nitro-4-[[(2R)-oxolan-2-yl]amino]benzenesulfonamide
CID 168730220
N-(2-methyl-3-nitrophenyl)oxepan-4-amine
CID 65081434
tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate
CID 135275317
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
CID 137474338
1-N-(2-methyl-3-nitrophenyl)cycloheptane-1,2-diamine
CID 55167647
1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate
CID 176815772

Frequently Asked Questions

What is the IUPAC name of N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine?
The IUPAC name of N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine (CID 139365930) is N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine.
What is the SMILES notation for N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine?
The canonical SMILES for N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine is [H]/N=C/c1c(NC2CCCCO2)ccc([N+](=O)[O-])c1C.
What is the InChIKey of N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine?
The InChIKey is HPIHQLNTXNQMJX-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-10(8-14)11(5-6-12(9)16(17)18)15-13-4-2-3-7-19-13/h5-6,8,13-15H,2-4,7H2,1H3/b14-8+.
What are the key properties of N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine?
N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine has a molecular weight of 263.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine is sourced from PubChem (CID 139365930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).