(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne

C19H15NO4 — CID 174938163

IUPAC(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne
SMILESC#CCOCC#C.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C6H6O/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-3-5-7-6-4-2/h1-9H;1-2H,5-6H2
InChIKeySTDXNXRQMPSKGS-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.10
Rot. Bonds5

About (2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne

(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne (PubChem CID 174938163) has the molecular formula C19H15NO4 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne.

Molecular Properties

Compound Name(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne
PubChem CID174938163
Molecular FormulaC19H15NO4
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Name(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne
SMILESC#CCOCC#C.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H9NO3.C6H6O/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-3-5-7-6-4-2/h1-9H;1-2H,5-6H2
InChIKeySTDXNXRQMPSKGS-UHFFFAOYSA-N
XLogP3.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
CID 174848251
isothiocyanic acid;(2-nitrophenyl)-phenylmethanone
CID 174455888
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;phenyl hydrogen carbonate
CID 174458714
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
(2-nitrophenyl)-phenylmethanone;propan-1-amine
CID 20502317
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932
benzyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 175296200

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne?
The IUPAC name of (2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne (CID 174938163) is (2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne.
What is the SMILES notation for (2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne?
The canonical SMILES for (2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne is C#CCOCC#C.O=C(c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne?
The InChIKey is STDXNXRQMPSKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C6H6O/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17;1-3-5-7-6-4-2/h1-9H;1-2H,5-6H2.
What are the key properties of (2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne?
(2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne has a molecular weight of 321.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)-phenylmethanone;3-prop-2-ynoxyprop-1-yne is sourced from PubChem (CID 174938163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).