(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate

C18H13NO5 — CID 174691673

IUPAC(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate
SMILESCc1cc([N+](=O)[O-])ccc1OC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C18H13NO5/c1-12-11-14(19(21)22)9-10-16(12)23-18(20)24-17-8-4-6-13-5-2-3-7-15(13)17/h2-11H,1H3
InChIKeyVJLMSTWVSIQTNU-UHFFFAOYSA-N
MW323.30 g/mol
LogP4.63
Rot. Bonds3

About (2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate

(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate (PubChem CID 174691673) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is (2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate.

Molecular Properties

Compound Name(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate
PubChem CID174691673
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate
SMILESCc1cc([N+](=O)[O-])ccc1OC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C18H13NO5/c1-12-11-14(19(21)22)9-10-16(12)23-18(20)24-17-8-4-6-13-5-2-3-7-15(13)17/h2-11H,1H3
InChIKeyVJLMSTWVSIQTNU-UHFFFAOYSA-N
XLogP4.63
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate?
The IUPAC name of (2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate (CID 174691673) is (2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate.
What is the SMILES notation for (2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate?
The canonical SMILES for (2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate is Cc1cc([N+](=O)[O-])ccc1OC(=O)Oc1cccc2ccccc12.
What is the InChIKey of (2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate?
The InChIKey is VJLMSTWVSIQTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5/c1-12-11-14(19(21)22)9-10-16(12)23-18(20)24-17-8-4-6-13-5-2-3-7-15(13)17/h2-11H,1H3.
What are the key properties of (2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate?
(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate has a molecular weight of 323.30 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate is sourced from PubChem (CID 174691673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).