5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine

C12H17N3O3 — CID 80782028

IUPAC5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
SMILESCC(Nc1cc(N)cc([N+](=O)[O-])c1)C1CCCO1
InChIInChI=1S/C12H17N3O3/c1-8(12-3-2-4-18-12)14-10-5-9(13)6-11(7-10)15(16)17/h5-8,12,14H,2-4,13H2,1H3
InChIKeyARMIMDAXCZWNBF-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.16
Rot. Bonds4

About 5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine

5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine (PubChem CID 80782028) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
PubChem CID80782028
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
SMILESCC(Nc1cc(N)cc([N+](=O)[O-])c1)C1CCCO1
InChIInChI=1S/C12H17N3O3/c1-8(12-3-2-4-18-12)14-10-5-9(13)6-11(7-10)15(16)17/h5-8,12,14H,2-4,13H2,1H3
InChIKeyARMIMDAXCZWNBF-UHFFFAOYSA-N
XLogP2.16
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80780888
5-nitro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 61147056
4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine
CID 106750412
2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 62146601
1-(3-nitrophenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 51983154
5-nitro-4-N-[1-(oxolan-2-yl)ethyl]pyrimidine-4,6-diamine
CID 80781177
2-fluoro-3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 103297145
4-nitro-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 82995799
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
3-methyl-5-nitro-N-[1-(oxolan-2-yl)ethyl]imidazol-4-amine
CID 43421926
1-N-methyl-2-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80781941
3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine
CID 80807015

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine?
The IUPAC name of 5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine (CID 80782028) is 5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine is CC(Nc1cc(N)cc([N+](=O)[O-])c1)C1CCCO1.
What is the InChIKey of 5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine?
The InChIKey is ARMIMDAXCZWNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(12-3-2-4-18-12)14-10-5-9(13)6-11(7-10)15(16)17/h5-8,12,14H,2-4,13H2,1H3.
What are the key properties of 5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine?
5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine has a molecular weight of 251.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 80782028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).