isothiocyanic acid;(2-nitrophenyl)-phenylmethanone

C14H10N2O3S — CID 174455888

IUPACisothiocyanic acid;(2-nitrophenyl)-phenylmethanone
SMILESN=C=S.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.CHNS/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2-1-3/h1-9H;2H
InChIKeyHOCDWDKGVWOOIF-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.49
Rot. Bonds3

About isothiocyanic acid;(2-nitrophenyl)-phenylmethanone

isothiocyanic acid;(2-nitrophenyl)-phenylmethanone (PubChem CID 174455888) has the molecular formula C14H10N2O3S and a molecular weight of 286.31 g/mol. Its IUPAC name is isothiocyanic acid;(2-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Nameisothiocyanic acid;(2-nitrophenyl)-phenylmethanone
PubChem CID174455888
Molecular FormulaC14H10N2O3S
Molecular Weight286.31 g/mol
Exact Mass286.04
IUPAC Nameisothiocyanic acid;(2-nitrophenyl)-phenylmethanone
SMILESN=C=S.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.CHNS/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2-1-3/h1-9H;2H
InChIKeyHOCDWDKGVWOOIF-UHFFFAOYSA-N
XLogP3.49
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.49
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

methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
dihydroxy(oxo)phosphanium;(2-nitrophenyl)-phenylmethanone
CID 174984132
azane;carbamic acid;(2-nitrophenyl)-phenylmethanone
CID 174845274
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
(2-nitrophenyl)-phenylmethanone;phenyl hydrogen carbonate
CID 174458714
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne
CID 174938163
(2-nitrophenyl)-phenylmethanone;1H-pyrazole
CID 161134312
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932

Frequently Asked Questions

What is the IUPAC name of isothiocyanic acid;(2-nitrophenyl)-phenylmethanone?
The IUPAC name of isothiocyanic acid;(2-nitrophenyl)-phenylmethanone (CID 174455888) is isothiocyanic acid;(2-nitrophenyl)-phenylmethanone.
What is the SMILES notation for isothiocyanic acid;(2-nitrophenyl)-phenylmethanone?
The canonical SMILES for isothiocyanic acid;(2-nitrophenyl)-phenylmethanone is N=C=S.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of isothiocyanic acid;(2-nitrophenyl)-phenylmethanone?
The InChIKey is HOCDWDKGVWOOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.CHNS/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;2-1-3/h1-9H;2H.
What are the key properties of isothiocyanic acid;(2-nitrophenyl)-phenylmethanone?
isothiocyanic acid;(2-nitrophenyl)-phenylmethanone has a molecular weight of 286.31 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanic acid;(2-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 174455888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).