isothiocyanic acid;1-nitro-4-phenoxybenzene

C13H10N2O3S — CID 87949800

IUPACisothiocyanic acid;1-nitro-4-phenoxybenzene
SMILESN=C=S.O=[N+]([O-])c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H9NO3.CHNS/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;2-1-3/h1-9H;2H
InChIKeyKIIXFKDYFFMDSQ-UHFFFAOYSA-N
MW274.30 g/mol
LogP4.06
Rot. Bonds3

About isothiocyanic acid;1-nitro-4-phenoxybenzene

isothiocyanic acid;1-nitro-4-phenoxybenzene (PubChem CID 87949800) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is isothiocyanic acid;1-nitro-4-phenoxybenzene.

Molecular Properties

Compound Nameisothiocyanic acid;1-nitro-4-phenoxybenzene
PubChem CID87949800
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Nameisothiocyanic acid;1-nitro-4-phenoxybenzene
SMILESN=C=S.O=[N+]([O-])c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H9NO3.CHNS/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;2-1-3/h1-9H;2H
InChIKeyKIIXFKDYFFMDSQ-UHFFFAOYSA-N
XLogP4.06
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-nitrophenoxy)-N,N-diphenylaniline
CID 132556433
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
CID 71333814
[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
CID 14498576
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
1-chloro-3-(4-nitrophenoxy)benzene
CID 16815
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
isocyanic acid;phenoxybenzene
CID 174909585
4-(4-nitrophenoxy)-1-(4-phenoxyphenoxy)butan-2-one
CID 23790586
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
4-(4-nitrophenoxy)-N-phenylbenzamide
CID 2977930
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
2-(4-nitrophenoxy)benzoic acid
CID 139059188

Frequently Asked Questions

What is the IUPAC name of isothiocyanic acid;1-nitro-4-phenoxybenzene?
The IUPAC name of isothiocyanic acid;1-nitro-4-phenoxybenzene (CID 87949800) is isothiocyanic acid;1-nitro-4-phenoxybenzene.
What is the SMILES notation for isothiocyanic acid;1-nitro-4-phenoxybenzene?
The canonical SMILES for isothiocyanic acid;1-nitro-4-phenoxybenzene is N=C=S.O=[N+]([O-])c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of isothiocyanic acid;1-nitro-4-phenoxybenzene?
The InChIKey is KIIXFKDYFFMDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3.CHNS/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;2-1-3/h1-9H;2H.
What are the key properties of isothiocyanic acid;1-nitro-4-phenoxybenzene?
isothiocyanic acid;1-nitro-4-phenoxybenzene has a molecular weight of 274.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;1-nitro-4-phenoxybenzene is sourced from PubChem (CID 87949800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).