2-isocyanato-4-methyl-6-nitrophenol

C8H6N2O4 — CID 169354691

IUPAC2-isocyanato-4-methyl-6-nitrophenol
SMILESCc1cc(N=C=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O4/c1-5-2-6(9-4-11)8(12)7(3-5)10(13)14/h2-3,12H,1H3
InChIKeyVKBLFWICKDCGKH-UHFFFAOYSA-N
MW194.15 g/mol
LogP1.58
Rot. Bonds2

About 2-isocyanato-4-methyl-6-nitrophenol

2-isocyanato-4-methyl-6-nitrophenol (PubChem CID 169354691) has the molecular formula C8H6N2O4 and a molecular weight of 194.15 g/mol. Its IUPAC name is 2-isocyanato-4-methyl-6-nitrophenol.

Molecular Properties

Compound Name2-isocyanato-4-methyl-6-nitrophenol
PubChem CID169354691
Molecular FormulaC8H6N2O4
Molecular Weight194.15 g/mol
Exact Mass194.03
IUPAC Name2-isocyanato-4-methyl-6-nitrophenol
SMILESCc1cc(N=C=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O4/c1-5-2-6(9-4-11)8(12)7(3-5)10(13)14/h2-3,12H,1H3
InChIKeyVKBLFWICKDCGKH-UHFFFAOYSA-N
XLogP1.58
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-6-nitrophenol
CID 137199495
2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid
CID 169355762
2-isocyanato-4-methylphenol
CID 83382946
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol
CID 131360385
2-(dimethylamino)-1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone
CID 170896347
N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide
CID 14980172
2-[(2-hydroxy-5-methylphenyl)methyl]-4-methyl-6-nitrophenol
CID 15574255
1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
CID 169354663

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4-methyl-6-nitrophenol?
The IUPAC name of 2-isocyanato-4-methyl-6-nitrophenol (CID 169354691) is 2-isocyanato-4-methyl-6-nitrophenol.
What is the SMILES notation for 2-isocyanato-4-methyl-6-nitrophenol?
The canonical SMILES for 2-isocyanato-4-methyl-6-nitrophenol is Cc1cc(N=C=O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-isocyanato-4-methyl-6-nitrophenol?
The InChIKey is VKBLFWICKDCGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O4/c1-5-2-6(9-4-11)8(12)7(3-5)10(13)14/h2-3,12H,1H3.
What are the key properties of 2-isocyanato-4-methyl-6-nitrophenol?
2-isocyanato-4-methyl-6-nitrophenol has a molecular weight of 194.15 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-methyl-6-nitrophenol is sourced from PubChem (CID 169354691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).