4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline

C14H16N4O4 — CID 7123560

IUPAC4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
SMILESCc1nnc(-c2ccc(NC[C@@H]3CCCO3)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H16N4O4/c1-9-16-17-14(22-9)10-4-5-12(13(7-10)18(19)20)15-8-11-3-2-6-21-11/h4-5,7,11,15H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyRNYKFFYPKWJVKO-NSHDSACASA-N
MW304.31 g/mol
LogP2.54
Rot. Bonds5

About 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline

4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline (PubChem CID 7123560) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
PubChem CID7123560
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
SMILESCc1nnc(-c2ccc(NC[C@@H]3CCCO3)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H16N4O4/c1-9-16-17-14(22-9)10-4-5-12(13(7-10)18(19)20)15-8-11-3-2-6-21-11/h4-5,7,11,15H,2-3,6,8H2,1H3/t11-/m0/s1
InChIKeyRNYKFFYPKWJVKO-NSHDSACASA-N
XLogP2.54
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.54
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'}

Analyze 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline with MolForge

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Related Compounds

4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 41168819
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
3-methyl-8-nitro-N-(oxolan-2-ylmethyl)isoquinolin-5-amine
CID 102714226
4-methyl-2-nitro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 54916885
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
5-methoxy-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 78954558
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
4-methyl-5-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 79173840

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline?
The IUPAC name of 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline (CID 7123560) is 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline.
What is the SMILES notation for 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline?
The canonical SMILES for 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline is Cc1nnc(-c2ccc(NC[C@@H]3CCCO3)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline?
The InChIKey is RNYKFFYPKWJVKO-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O4/c1-9-16-17-14(22-9)10-4-5-12(13(7-10)18(19)20)15-8-11-3-2-6-21-11/h4-5,7,11,15H,2-3,6,8H2,1H3/t11-/m0/s1.
What are the key properties of 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline?
4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline has a molecular weight of 304.31 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline is sourced from PubChem (CID 7123560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).