CID 160738129

C9H8N2NaO3 — CID 160738129

IUPAC—
SMILESCOc1cccc([N+](=O)[O-])c1CC#N.[Na]
InChIInChI=1S/C9H8N2O3.Na/c1-14-9-4-2-3-8(11(12)13)7(9)5-6-10;/h2-4H,5H2,1H3;
InChIKeyRVFJLZZACCHOEN-UHFFFAOYSA-N
MW215.16 g/mol
LogP1.29
Rot. Bonds3

About CID 160738129

CID 160738129 (PubChem CID 160738129) has the molecular formula C9H8N2NaO3 and a molecular weight of 215.16 g/mol.

Molecular Properties

Compound NameCID 160738129
PubChem CID160738129
Molecular FormulaC9H8N2NaO3
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Name—
SMILESCOc1cccc([N+](=O)[O-])c1CC#N.[Na]
InChIInChI=1S/C9H8N2O3.Na/c1-14-9-4-2-3-8(11(12)13)7(9)5-6-10;/h2-4H,5H2,1H3;
InChIKeyRVFJLZZACCHOEN-UHFFFAOYSA-N
XLogP1.29
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile
CID 53447012
2-(2-chloro-6-methoxy-3-nitrophenyl)acetonitrile
CID 171002729
2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
CID 4177696
2-(ethoxymethyl)-1-methoxy-3-nitrobenzene
CID 122651743
2-(6-chloro-3-methoxy-2-nitrophenyl)acetonitrile
CID 171002897
2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
CID 171002952
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
3,4-dihydroxy-4-(2-methoxy-6-nitrophenyl)butanenitrile
CID 171901680
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
2-[2-(aminomethyl)-6-methoxyphenyl]acetonitrile
CID 82503447
2-(2-nitronaphthalen-1-yl)acetonitrile
CID 11321809

Frequently Asked Questions

What is the IUPAC name of CID 160738129?
The IUPAC name of CID 160738129 (CID 160738129) is not available.
What is the SMILES notation for CID 160738129?
The canonical SMILES for CID 160738129 is COc1cccc([N+](=O)[O-])c1CC#N.[Na].
What is the InChIKey of CID 160738129?
The InChIKey is RVFJLZZACCHOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3.Na/c1-14-9-4-2-3-8(11(12)13)7(9)5-6-10;/h2-4H,5H2,1H3;.
What are the key properties of CID 160738129?
CID 160738129 has a molecular weight of 215.16 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160738129 is sourced from PubChem (CID 160738129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).