3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile

C12H7ClN2O5 — CID 510319

IUPAC3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile
SMILESN#CCCOc1oc(=O)c2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C12H7ClN2O5/c13-10-8-3-2-7(15(17)18)6-9(8)11(16)20-12(10)19-5-1-4-14/h2-3,6H,1,5H2
InChIKeyLCLPMBBVYRNCRZ-UHFFFAOYSA-N
MW294.65 g/mol
LogP2.65
Rot. Bonds4

About 3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile

3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile (PubChem CID 510319) has the molecular formula C12H7ClN2O5 and a molecular weight of 294.65 g/mol. Its IUPAC name is 3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile.

Molecular Properties

Compound Name3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile
PubChem CID510319
Molecular FormulaC12H7ClN2O5
Molecular Weight294.65 g/mol
Exact Mass294.00
IUPAC Name3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile
SMILESN#CCCOc1oc(=O)c2cc([N+](=O)[O-])ccc2c1Cl
InChIInChI=1S/C12H7ClN2O5/c13-10-8-3-2-7(15(17)18)6-9(8)11(16)20-12(10)19-5-1-4-14/h2-3,6H,1,5H2
InChIKeyLCLPMBBVYRNCRZ-UHFFFAOYSA-N
XLogP2.65
TPSA106.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.65
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-8-nitrobenzo[c]chromen-6-one
CID 10956750
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one
CID 11279054
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
3-(4-nitro-2-thiophen-2-ylphenoxy)propanenitrile
CID 9476157
3-chloro-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 879390
3-nitro-9H-cyclohepta[c]isochromen-5-one
CID 143893658
3-chloro-2-iodo-6-nitro-1-benzothiophene
CID 130884305
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 3125020
1,4-dichloro-6-nitrophthalazine
CID 10800302
3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile?
The IUPAC name of 3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile (CID 510319) is 3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile.
What is the SMILES notation for 3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile?
The canonical SMILES for 3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile is N#CCCOc1oc(=O)c2cc([N+](=O)[O-])ccc2c1Cl.
What is the InChIKey of 3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile?
The InChIKey is LCLPMBBVYRNCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O5/c13-10-8-3-2-7(15(17)18)6-9(8)11(16)20-12(10)19-5-1-4-14/h2-3,6H,1,5H2.
What are the key properties of 3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile?
3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile has a molecular weight of 294.65 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-7-nitro-1-oxoisochromen-3-yl)oxypropanenitrile is sourced from PubChem (CID 510319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).