(4-cyanato-2-methyl-3-nitrophenyl) cyanate

C9H5N3O4 — CID 151962343

IUPAC(4-cyanato-2-methyl-3-nitrophenyl) cyanate
SMILESCc1c(OC#N)ccc(OC#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H5N3O4/c1-6-7(15-4-10)2-3-8(16-5-11)9(6)12(13)14/h2-3H,1H3
InChIKeyTYXSJNVOMUKFGL-UHFFFAOYSA-N
MW219.16 g/mol
LogP1.62
Rot. Bonds3

About (4-cyanato-2-methyl-3-nitrophenyl) cyanate

(4-cyanato-2-methyl-3-nitrophenyl) cyanate (PubChem CID 151962343) has the molecular formula C9H5N3O4 and a molecular weight of 219.16 g/mol. Its IUPAC name is (4-cyanato-2-methyl-3-nitrophenyl) cyanate.

Molecular Properties

Compound Name(4-cyanato-2-methyl-3-nitrophenyl) cyanate
PubChem CID151962343
Molecular FormulaC9H5N3O4
Molecular Weight219.16 g/mol
Exact Mass219.03
IUPAC Name(4-cyanato-2-methyl-3-nitrophenyl) cyanate
SMILESCc1c(OC#N)ccc(OC#N)c1[N+](=O)[O-]
InChIInChI=1S/C9H5N3O4/c1-6-7(15-4-10)2-3-8(16-5-11)9(6)12(13)14/h2-3H,1H3
InChIKeyTYXSJNVOMUKFGL-UHFFFAOYSA-N
XLogP1.62
TPSA109.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381
(2-ethyl-4-nitrophenyl) cyanate
CID 21494859
(4-carboxyoxy-2-methyl-3-nitrophenyl) acetate
CID 91272680
1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
CID 118819026
3-(difluoromethoxy)-6-methyl-2-nitrobenzonitrile
CID 171032334
(6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate
CID 121356792
3-methoxy-2,6-dimethylaniline;1-methoxy-2,4-dimethyl-3-nitrobenzene
CID 160582326
[3-tert-butyl-4-(2-tert-butyl-4-cyanato-3-methylphenyl)sulfanyl-2-methylphenyl] cyanate
CID 66781362
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
6-(hydroxymethyl)-3-methoxy-2-nitrobenzonitrile
CID 171027355
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568

Frequently Asked Questions

What is the IUPAC name of (4-cyanato-2-methyl-3-nitrophenyl) cyanate?
The IUPAC name of (4-cyanato-2-methyl-3-nitrophenyl) cyanate (CID 151962343) is (4-cyanato-2-methyl-3-nitrophenyl) cyanate.
What is the SMILES notation for (4-cyanato-2-methyl-3-nitrophenyl) cyanate?
The canonical SMILES for (4-cyanato-2-methyl-3-nitrophenyl) cyanate is Cc1c(OC#N)ccc(OC#N)c1[N+](=O)[O-].
What is the InChIKey of (4-cyanato-2-methyl-3-nitrophenyl) cyanate?
The InChIKey is TYXSJNVOMUKFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O4/c1-6-7(15-4-10)2-3-8(16-5-11)9(6)12(13)14/h2-3H,1H3.
What are the key properties of (4-cyanato-2-methyl-3-nitrophenyl) cyanate?
(4-cyanato-2-methyl-3-nitrophenyl) cyanate has a molecular weight of 219.16 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanato-2-methyl-3-nitrophenyl) cyanate is sourced from PubChem (CID 151962343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).