4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol

C12H17N3O4 — CID 81131567

IUPAC4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol
SMILESNc1cccc(NCC2(O)CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c13-9-2-1-3-10(11(9)15(17)18)14-8-12(16)4-6-19-7-5-12/h1-3,14,16H,4-8,13H2
InChIKeyDNZCPFKQWSRZMQ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.13
Rot. Bonds4

About 4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol

4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol (PubChem CID 81131567) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol
PubChem CID81131567
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol
SMILESNc1cccc(NCC2(O)CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c13-9-2-1-3-10(11(9)15(17)18)14-8-12(16)4-6-19-7-5-12/h1-3,14,16H,4-8,13H2
InChIKeyDNZCPFKQWSRZMQ-UHFFFAOYSA-N
XLogP1.13
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115669115
4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol
CID 81134791
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393
4-[[(3-nitro-4-pyridinyl)amino]methyl]oxan-4-ol
CID 78929415
3-[(3-nitroanilino)methyl]oxolan-3-ol
CID 113337719
[1-(3-amino-2-nitroanilino)cyclopentyl]methanol
CID 80833202
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587
4-[[(6-hydrazinyl-2-pyridinyl)amino]methyl]oxan-4-ol
CID 81132046
3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80768379
4-amino-3-[(4-hydroxyoxan-4-yl)methylamino]-N,N-dimethylbenzamide
CID 81133978
3-[[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 114143806
2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine
CID 80853654

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol?
The IUPAC name of 4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol (CID 81131567) is 4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol?
The canonical SMILES for 4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol is Nc1cccc(NCC2(O)CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol?
The InChIKey is DNZCPFKQWSRZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c13-9-2-1-3-10(11(9)15(17)18)14-8-12(16)4-6-19-7-5-12/h1-3,14,16H,4-8,13H2.
What are the key properties of 4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol?
4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol has a molecular weight of 267.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol is sourced from PubChem (CID 81131567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).