(6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate

C18H12BrNO4 — CID 7927784

IUPAC(6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)Oc2ccc3cc(Br)ccc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H12BrNO4/c1-11-3-2-4-16(17(11)20(22)23)18(21)24-15-8-6-12-9-14(19)7-5-13(12)10-15/h2-10H,1H3
InChIKeyXQUYOWAYQMMONC-UHFFFAOYSA-N
MW386.20 g/mol
LogP5.04
Rot. Bonds3

About (6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate

(6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate (PubChem CID 7927784) has the molecular formula C18H12BrNO4 and a molecular weight of 386.20 g/mol. Its IUPAC name is (6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name(6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate
PubChem CID7927784
Molecular FormulaC18H12BrNO4
Molecular Weight386.20 g/mol
Exact Mass384.99
IUPAC Name(6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)Oc2ccc3cc(Br)ccc3c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H12BrNO4/c1-11-3-2-4-16(17(11)20(22)23)18(21)24-15-8-6-12-9-14(19)7-5-13(12)10-15/h2-10H,1H3
InChIKeyXQUYOWAYQMMONC-UHFFFAOYSA-N
XLogP5.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.20
LogP ≤ 55.04
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate?
The IUPAC name of (6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate (CID 7927784) is (6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate.
What is the SMILES notation for (6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate?
The canonical SMILES for (6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)Oc2ccc3cc(Br)ccc3c2)c1[N+](=O)[O-].
What is the InChIKey of (6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate?
The InChIKey is XQUYOWAYQMMONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO4/c1-11-3-2-4-16(17(11)20(22)23)18(21)24-15-8-6-12-9-14(19)7-5-13(12)10-15/h2-10H,1H3.
What are the key properties of (6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate?
(6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate has a molecular weight of 386.20 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromonaphthalen-2-yl) 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 7927784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).