(2-ethyl-4-nitrophenyl) cyanate

C9H8N2O3 — CID 21494859

IUPAC(2-ethyl-4-nitrophenyl) cyanate
SMILESCCc1cc([N+](=O)[O-])ccc1OC#N
InChIInChI=1S/C9H8N2O3/c1-2-7-5-8(11(12)13)3-4-9(7)14-6-10/h3-5H,2H2,1H3
InChIKeyULYBHRQVCDELMO-UHFFFAOYSA-N
MW192.17 g/mol
LogP2.02
Rot. Bonds3

About (2-ethyl-4-nitrophenyl) cyanate

(2-ethyl-4-nitrophenyl) cyanate (PubChem CID 21494859) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is (2-ethyl-4-nitrophenyl) cyanate.

Molecular Properties

Compound Name(2-ethyl-4-nitrophenyl) cyanate
PubChem CID21494859
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name(2-ethyl-4-nitrophenyl) cyanate
SMILESCCc1cc([N+](=O)[O-])ccc1OC#N
InChIInChI=1S/C9H8N2O3/c1-2-7-5-8(11(12)13)3-4-9(7)14-6-10/h3-5H,2H2,1H3
InChIKeyULYBHRQVCDELMO-UHFFFAOYSA-N
XLogP2.02
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-nitrobenzonitrile
CID 67236310
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
2-[2-(ethylaminomethyl)-4-nitrophenoxy]acetonitrile
CID 60889390
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
(3,5-dinitrophenyl) cyanate
CID 143526449
3-[ethyl-[(2-methoxy-5-nitrophenyl)methyl]amino]propanenitrile
CID 54992822
2-ethyl-5-nitrophenol
CID 18980077
2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2-[(4-ethylphenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 60656846
N-[(5-nitro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43472747

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-nitrophenyl) cyanate?
The IUPAC name of (2-ethyl-4-nitrophenyl) cyanate (CID 21494859) is (2-ethyl-4-nitrophenyl) cyanate.
What is the SMILES notation for (2-ethyl-4-nitrophenyl) cyanate?
The canonical SMILES for (2-ethyl-4-nitrophenyl) cyanate is CCc1cc([N+](=O)[O-])ccc1OC#N.
What is the InChIKey of (2-ethyl-4-nitrophenyl) cyanate?
The InChIKey is ULYBHRQVCDELMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-2-7-5-8(11(12)13)3-4-9(7)14-6-10/h3-5H,2H2,1H3.
What are the key properties of (2-ethyl-4-nitrophenyl) cyanate?
(2-ethyl-4-nitrophenyl) cyanate has a molecular weight of 192.17 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-nitrophenyl) cyanate is sourced from PubChem (CID 21494859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).