2-(4-methoxyphenyl)-3-nitropropanenitrile

C10H10N2O3 — CID 102279648

IUPAC2-(4-methoxyphenyl)-3-nitropropanenitrile
SMILESCOc1ccc(C(C#N)C[N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O3/c1-15-10-4-2-8(3-5-10)9(6-11)7-12(13)14/h2-5,9H,7H2,1H3
InChIKeyQCQRFOHVYUFESN-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.58
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-nitropropanenitrile

2-(4-methoxyphenyl)-3-nitropropanenitrile (PubChem CID 102279648) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-nitropropanenitrile.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-nitropropanenitrile
PubChem CID102279648
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name2-(4-methoxyphenyl)-3-nitropropanenitrile
SMILESCOc1ccc(C(C#N)C[N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O3/c1-15-10-4-2-8(3-5-10)9(6-11)7-12(13)14/h2-5,9H,7H2,1H3
InChIKeyQCQRFOHVYUFESN-UHFFFAOYSA-N
XLogP1.58
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505
(2S,4S)-3-(4-methoxyphenyl)-2,4-dinitropentanedinitrile
CID 125114620
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517
2-methoxy-5-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]furan
CID 101445862
1-(2,4-dinitropentan-3-yl)-4-methoxybenzene
CID 14176835
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 121224935
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
(3R)-3-(4-methoxyphenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 135070692

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-nitropropanenitrile?
The IUPAC name of 2-(4-methoxyphenyl)-3-nitropropanenitrile (CID 102279648) is 2-(4-methoxyphenyl)-3-nitropropanenitrile.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-nitropropanenitrile?
The canonical SMILES for 2-(4-methoxyphenyl)-3-nitropropanenitrile is COc1ccc(C(C#N)C[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-nitropropanenitrile?
The InChIKey is QCQRFOHVYUFESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-15-10-4-2-8(3-5-10)9(6-11)7-12(13)14/h2-5,9H,7H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-nitropropanenitrile?
2-(4-methoxyphenyl)-3-nitropropanenitrile has a molecular weight of 206.20 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-nitropropanenitrile is sourced from PubChem (CID 102279648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).