3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline

C10H10N4O4 — CID 106403400

IUPAC3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
SMILESCOc1cc(NCc2ncon2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O4/c1-17-9-4-7(2-3-8(9)14(15)16)11-5-10-12-6-18-13-10/h2-4,6,11H,5H2,1H3
InChIKeyXEDODTBYCQGGAH-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.60
Rot. Bonds5

About 3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline

3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline (PubChem CID 106403400) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
PubChem CID106403400
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
SMILESCOc1cc(NCc2ncon2)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O4/c1-17-9-4-7(2-3-8(9)14(15)16)11-5-10-12-6-18-13-10/h2-4,6,11H,5H2,1H3
InChIKeyXEDODTBYCQGGAH-UHFFFAOYSA-N
XLogP1.60
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-propoxyaniline
CID 106404528
1-(2-methoxy-5-nitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106399397
2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol
CID 133448219
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 106403200
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methoxy-4-nitroaniline
CID 133320662
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxy-4-nitroaniline
CID 63670149
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
3-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112722525
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline?
The IUPAC name of 3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline (CID 106403400) is 3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline.
What is the SMILES notation for 3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline?
The canonical SMILES for 3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline is COc1cc(NCc2ncon2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline?
The InChIKey is XEDODTBYCQGGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-17-9-4-7(2-3-8(9)14(15)16)11-5-10-12-6-18-13-10/h2-4,6,11H,5H2,1H3.
What are the key properties of 3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline?
3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline has a molecular weight of 250.21 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline is sourced from PubChem (CID 106403400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).