2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile

C12H15N3O3 — CID 60889980

IUPAC2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
SMILESCC(C)NCc1cc([N+](=O)[O-])ccc1OCC#N
InChIInChI=1S/C12H15N3O3/c1-9(2)14-8-10-7-11(15(16)17)3-4-12(10)18-6-5-13/h3-4,7,9,14H,6,8H2,1-2H3
InChIKeyZJXRDBLYPIYKTF-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.00
Rot. Bonds6

About 2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile

2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 60889980) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
PubChem CID60889980
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
SMILESCC(C)NCc1cc([N+](=O)[O-])ccc1OCC#N
InChIInChI=1S/C12H15N3O3/c1-9(2)14-8-10-7-11(15(16)17)3-4-12(10)18-6-5-13/h3-4,7,9,14H,6,8H2,1-2H3
InChIKeyZJXRDBLYPIYKTF-UHFFFAOYSA-N
XLogP2.00
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-[(2-methylpropylamino)methyl]-4-nitrophenoxy]acetonitrile
CID 55148560
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine
CID 54939521
1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 60889202
N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60889783
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
2-(2-methoxy-5-nitrophenoxy)acetonitrile
CID 8946731
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 111448495
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
2-methyl-N-[(5-nitro-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 63055752

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile (CID 60889980) is 2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile is CC(C)NCc1cc([N+](=O)[O-])ccc1OCC#N.
What is the InChIKey of 2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is ZJXRDBLYPIYKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-9(2)14-8-10-7-11(15(16)17)3-4-12(10)18-6-5-13/h3-4,7,9,14H,6,8H2,1-2H3.
What are the key properties of 2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile?
2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile has a molecular weight of 249.27 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 60889980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).