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

C11H15N3O4 — CID 106099393

IUPAC3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
SMILESNc1cc([N+](=O)[O-])ccc1NCC1(O)CCOC1
InChIInChI=1S/C11H15N3O4/c12-9-5-8(14(16)17)1-2-10(9)13-6-11(15)3-4-18-7-11/h1-2,5,13,15H,3-4,6-7,12H2
InChIKeyWZSNUCMKBVIQHC-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.74
Rot. Bonds4

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

3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol (PubChem CID 106099393) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
PubChem CID106099393
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
SMILESNc1cc([N+](=O)[O-])ccc1NCC1(O)CCOC1
InChIInChI=1S/C11H15N3O4/c12-9-5-8(14(16)17)1-2-10(9)13-6-11(15)3-4-18-7-11/h1-2,5,13,15H,3-4,6-7,12H2
InChIKeyWZSNUCMKBVIQHC-UHFFFAOYSA-N
XLogP0.74
TPSA110.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.74
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

3-[(3-nitroanilino)methyl]oxolan-3-ol
CID 113337719
3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol
CID 103847676
N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 103848059
3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol
CID 103847690
3-[(2,6-dichloro-4-nitroanilino)methyl]oxolan-3-ol
CID 104918033
4-[(3-amino-2-nitroanilino)methyl]oxan-4-ol
CID 81131567
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 107163006
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol
CID 103883494
3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol
CID 114189716
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
1-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 66095755

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol?
The IUPAC name of 3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol (CID 106099393) is 3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol.
What is the SMILES notation for 3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol?
The canonical SMILES for 3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol is Nc1cc([N+](=O)[O-])ccc1NCC1(O)CCOC1.
What is the InChIKey of 3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol?
The InChIKey is WZSNUCMKBVIQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c12-9-5-8(14(16)17)1-2-10(9)13-6-11(15)3-4-18-7-11/h1-2,5,13,15H,3-4,6-7,12H2.
What are the key properties of 3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol?
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol has a molecular weight of 253.26 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol is sourced from PubChem (CID 106099393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).